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PUBCHEM-ZINC02000103

 MMsINC code: MMs02842423
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C)c1cc2c(cc1OC)CCC(CN1CCCCC1)C2=O
InChI:   InChI=1/C18H25NO3/c1-21-16-10-13-6-7-14(12-19-8-4-3-5-9-19)18(20)15(13)11-17(16)22-2/h10-11,14H,3-9,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.89816  SlogP: 2.93477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743942  Sterimol/B1: 3.59115  Sterimol/B2: 3.88902  Sterimol/B3: 4.26162
  Sterimol/B4: 7.08041  Sterimol/L: 16.1784 
 
 Surface and Volume Properties
  Accessible surface: 564.451  Positive charged surface: 468.056  Negative charged surface: 96.3946  Volume: 311.25
  Hydrophobic surface: 526.204  Hydrophilic surface: 38.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02842424
PUBCHEM-ZINC02000103