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ASINEX-ZINC00270394

 MMsINC code: MMs00104386
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C15H17NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1,3,5,7H,2,4,6,8-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -2.53536  SlogP: 3.26114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839872  Sterimol/B1: 2.52277  Sterimol/B2: 2.73388  Sterimol/B3: 3.10086
  Sterimol/B4: 9.1308  Sterimol/L: 12.5077 
 
 Surface and Volume Properties
  Accessible surface: 464.174  Positive charged surface: 305.146  Negative charged surface: 153.185  Volume: 243.5
  Hydrophobic surface: 362.088  Hydrophilic surface: 102.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00104387
ASINEX-ZINC00270394