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NCID-ZINC00046812

 MMsINC code: MMs02213259
Type: Neutral
Formula: C18H18O5
SMILES:   O1c2c(cc3OCOc3c2)C(CC1(O)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.337 g/mol  logS: -3.64947  SlogP: 3.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148939  Sterimol/B1: 2.56655  Sterimol/B2: 3.2932  Sterimol/B3: 4.04962
  Sterimol/B4: 9.47648  Sterimol/L: 13.6628 
 
 Surface and Volume Properties
  Accessible surface: 540.837  Positive charged surface: 374.641  Negative charged surface: 166.195  Volume: 291.75
  Hydrophobic surface: 401.451  Hydrophilic surface: 139.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.