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NANOSIN-ZINC04737461

 MMsINC code: MMs02209933
Type: Neutral
Formula: C10H15NO
SMILES:   O\N=C\1/C2CC(C2(C)C)C(=C/1)C
InChI:   InChI=1/C10H15NO/c1-6-4-9(11-12)8-5-7(6)10(8,2)3/h4,7-8,12H,5H2,1-3H3/b11-9+/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.1314  SlogP: 2.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386141  Sterimol/B1: 2.06034  Sterimol/B2: 3.69992  Sterimol/B3: 3.99769
  Sterimol/B4: 6.96  Sterimol/L: 9.63087 
 
 Surface and Volume Properties
  Accessible surface: 368.665  Positive charged surface: 188.545  Negative charged surface: 105.873  Volume: 176.25
  Hydrophobic surface: 255.615  Hydrophilic surface: 113.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.