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NCID-ZINC01609706

 MMsINC code: MMs02260754
Type: Neutral
Formula: C18H20O4
SMILES:   O(C)c1cc2c(cc1)C(=O)C=C1C(CCCC12C)(C(O)=O)C
InChI:   InChI=1/C18H20O4/c1-17-7-4-8-18(2,16(20)21)15(17)10-14(19)12-6-5-11(22-3)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.47782  SlogP: 3.3504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193055  Sterimol/B1: 2.09079  Sterimol/B2: 4.9424  Sterimol/B3: 5.03066
  Sterimol/B4: 7.21099  Sterimol/L: 13.9294 
 
 Surface and Volume Properties
  Accessible surface: 495.112  Positive charged surface: 323.989  Negative charged surface: 171.123  Volume: 282.875
  Hydrophobic surface: 344.105  Hydrophilic surface: 151.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02260755
NCID-ZINC01609706