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PUBCHEM-ZINC06203614

 MMsINC code: MMs03611184
Type: Neutral
Formula: C18H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC(C)c1ccc(cc1C)C
InChI:   InChI=1/C18H25NO3/c1-11-8-9-14(12(2)10-11)13(3)19-17(20)15-6-4-5-7-16(15)18(21)22/h8-10,13,15-16H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -3.89768  SlogP: 3.46714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129294  Sterimol/B1: 2.94868  Sterimol/B2: 3.12494  Sterimol/B3: 5.05623
  Sterimol/B4: 5.66398  Sterimol/L: 14.8805 
 
 Surface and Volume Properties
  Accessible surface: 549.68  Positive charged surface: 359.344  Negative charged surface: 190.336  Volume: 306.625
  Hydrophobic surface: 438.476  Hydrophilic surface: 111.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03611185
PUBCHEM-ZINC06203614