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NCID-ZINC04742465

 MMsINC code: MMs02399088
Type: Neutral
Formula: C19H26O4
SMILES:   O1C2(C(C3C(CC2)C2(C(=CC(=O)CC2)C(O)C3)C)CCC1=O)C
InChI:   InChI=1/C19H26O4/c1-18-7-5-11(20)9-15(18)16(21)10-12-13(18)6-8-19(2)14(12)3-4-17(22)23-19/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14+,16-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -3.15233  SlogP: 2.7847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153453  Sterimol/B1: 1.969  Sterimol/B2: 4.03328  Sterimol/B3: 4.96385
  Sterimol/B4: 5.24194  Sterimol/L: 14.6352 
 
 Surface and Volume Properties
  Accessible surface: 492.89  Positive charged surface: 321.005  Negative charged surface: 171.885  Volume: 303.625
  Hydrophobic surface: 322.431  Hydrophilic surface: 170.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.