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AURORAFEINCHEMIE-ZINC03849767

MMsINC code: MMs00457104

Type: Ionized
Formula: C21H29O3-
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(=CC1)CC(=O)[O-])CC3)C
InChI:   InChI=1/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/p-1/t14-,15+,16-,17-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.46 g/mol  logS: -5.50165  SlogP: 3.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1236  Sterimol/B1: 2.14015  Sterimol/B2: 3.93536  Sterimol/B3: 4.62277
  Sterimol/B4: 5.40847  Sterimol/L: 15.4672 
 
 Surface and Volume Properties
  Accessible surface: 543.781  Positive charged surface: 361.988  Negative charged surface: 181.792  Volume: 337.75
  Hydrophobic surface: 385.943  Hydrophilic surface: 157.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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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MMs00457103
AURORAFEINCHEMIE-ZINC03849767