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NCID-ZINC01682692

 MMsINC code: MMs02316365
Type: Ionized
Formula: C19H23O5-
SMILES:   O(C)c1c2CCCCc2c2c(c1)C(CC(O)=O)C(CC2)(C(=O)[O-])C
InChI:   InChI=1/C19H24O5/c1-19(18(22)23)8-7-12-11-5-3-4-6-13(11)16(24-2)9-14(12)15(19)10-17(20)21/h9,15H,3-8,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.388 g/mol  logS: -3.69903  SlogP: 1.83461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138543  Sterimol/B1: 2.6551  Sterimol/B2: 3.47735  Sterimol/B3: 5.10261
  Sterimol/B4: 7.53614  Sterimol/L: 13.6646 
 
 Surface and Volume Properties
  Accessible surface: 535.742  Positive charged surface: 372.191  Negative charged surface: 163.552  Volume: 316.625
  Hydrophobic surface: 383.325  Hydrophilic surface: 152.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02316364
NCID-ZINC01682692