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NCID-ZINC05850640

 MMsINC code: MMs02507791
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C)c1cc2CCC3C4CC(=O)N(C)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H25NO3/c1-20-9-8-15-14-7-5-13(24-3)10-12(14)4-6-16(15)17(20)11-18(22)21(2)19(20)23/h5,7,10,15-17H,4,6,8-9,11H2,1-3H3/t15-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.44568  SlogP: 3.14617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120047  Sterimol/B1: 2.78259  Sterimol/B2: 3.90535  Sterimol/B3: 4.2888
  Sterimol/B4: 6.58745  Sterimol/L: 15.0806 
 
 Surface and Volume Properties
  Accessible surface: 526.055  Positive charged surface: 381.973  Negative charged surface: 144.082  Volume: 314.25
  Hydrophobic surface: 448.969  Hydrophilic surface: 77.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.