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NCID-ZINC04759225

 MMsINC code: MMs02401253
Type: Neutral
Formula: C19H24O4
SMILES:   O1C2(C(C3C(CC2)C2(C(=CC(=O)C=C2)CC3)C)C(O)CC1=O)C
InChI:   InChI=1/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -4.19496  SlogP: 2.5607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207471  Sterimol/B1: 2.21838  Sterimol/B2: 3.64951  Sterimol/B3: 5.56562
  Sterimol/B4: 5.68566  Sterimol/L: 13.8684 
 
 Surface and Volume Properties
  Accessible surface: 489.619  Positive charged surface: 309.025  Negative charged surface: 180.594  Volume: 299.875
  Hydrophobic surface: 323.452  Hydrophilic surface: 166.167
 
 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.