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IBS-ZINC00490685

 MMsINC code: MMs01738259
Type: Neutral
Formula: C19H24O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C=O
InChI:   InChI=1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15+,16+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.12325  SlogP: 3.2664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201095  Sterimol/B1: 2.17591  Sterimol/B2: 3.94779  Sterimol/B3: 4.54011
  Sterimol/B4: 6.13117  Sterimol/L: 13.2087 
 
 Surface and Volume Properties
  Accessible surface: 479.666  Positive charged surface: 306.486  Negative charged surface: 173.18  Volume: 292.125
  Hydrophobic surface: 339.156  Hydrophilic surface: 140.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.