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NCID-ZINC01856355

 MMsINC code: MMs02372066
Type: Ionized
Formula: C21H27O4-
SMILES:   O(C)c1c2c(C3(C(CC2)C(C)=C(CC3)C(=O)[O-])C)c(O)cc1C(C)C
InChI:   InChI=1/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/p-1/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.443 g/mol  logS: -5.10613  SlogP: 3.20447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105266  Sterimol/B1: 2.77902  Sterimol/B2: 3.76764  Sterimol/B3: 4.8555
  Sterimol/B4: 6.33675  Sterimol/L: 15.8934 
 
 Surface and Volume Properties
  Accessible surface: 576.7  Positive charged surface: 396.313  Negative charged surface: 180.388  Volume: 346.125
  Hydrophobic surface: 406.422  Hydrophilic surface: 170.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02372065
NCID-ZINC01856355