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PUBCHEM-ZINC05747366

 MMsINC code: MMs03369313
Type: Neutral
Formula: C23H28O4
SMILES:   O1c2cc(OCC3(C4CCC(=O)C(C)C4(CCC3)C)C)ccc2C=CC1=O
InChI:   InChI=1/C23H28O4/c1-15-18(24)8-9-20-22(2,11-4-12-23(15,20)3)14-26-17-7-5-16-6-10-21(25)27-19(16)13-17/h5-7,10,13,15,20H,4,8-9,11-12,14H2,1-3H3/t15-,20+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.473 g/mol  logS: -5.79598  SlogP: 4.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863903  Sterimol/B1: 2.25253  Sterimol/B2: 3.13768  Sterimol/B3: 5.80149
  Sterimol/B4: 6.05897  Sterimol/L: 17.3691 
 
 Surface and Volume Properties
  Accessible surface: 603.416  Positive charged surface: 359.867  Negative charged surface: 243.549  Volume: 363.125
  Hydrophobic surface: 450.475  Hydrophilic surface: 152.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.