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NCID-ZINC01704940

 MMsINC code: MMs02333602
Type: Ionized
Formula: C19H23O4-
SMILES:   O(C)c1c2c(ccc1)C1(C(CC2)C(C)(C)C(=O)CC1)CC(=O)[O-]
InChI:   InChI=1/C19H24O4/c1-18(2)15-8-7-12-13(5-4-6-14(12)23-3)19(15,11-17(21)22)10-9-16(18)20/h4-6,15H,7-11H2,1-3H3,(H,21,22)/p-1/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.389 g/mol  logS: -2.98238  SlogP: 2.02447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182145  Sterimol/B1: 2.07995  Sterimol/B2: 4.39927  Sterimol/B3: 4.60483
  Sterimol/B4: 7.18038  Sterimol/L: 13.3379 
 
 Surface and Volume Properties
  Accessible surface: 509.438  Positive charged surface: 337.141  Negative charged surface: 172.296  Volume: 311.5
  Hydrophobic surface: 377.787  Hydrophilic surface: 131.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02333601
NCID-ZINC01704940