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NCID-ZINC04683048

 MMsINC code: MMs02392686
Type: Neutral
Formula: C23H28O7
SMILES:   O1C23C4C(C5(C(=CC(=O)CC5)C=C4)C)C(O)CC2(C)C(O)(CC13)C(=O)COC
(=O)C
InChI:   InChI=1/C23H28O7/c1-12(24)29-11-17(27)22(28)10-18-23(30-18)15-5-4-13-8-14(25)6-7-20(13,2)19(15)16(26)9-21(22,23)3/h4-5,8,15-16,18-19,26,28H,6-7,9-11H2,1-3H3/t15-,16+,18-,19+,20+,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.47 g/mol  logS: -3.0416  SlogP: 1.2597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116114  Sterimol/B1: 2.61368  Sterimol/B2: 2.70299  Sterimol/B3: 5.74601
  Sterimol/B4: 6.07617  Sterimol/L: 18.771 
 
 Surface and Volume Properties
  Accessible surface: 616.355  Positive charged surface: 384.823  Negative charged surface: 231.532  Volume: 378.375
  Hydrophobic surface: 390.637  Hydrophilic surface: 225.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.