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KEYORGANICS-ZINC04105008

 MMsINC code: MMs02122761
Type: Neutral
Formula: C15H19NO3
SMILES:   OC(=O)C1CC1C(=O)Nc1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C15H19NO3/c1-8(2)11-5-4-10(6-9(11)3)16-14(17)12-7-13(12)15(18)19/h4-6,8,12-13H,7H2,1-3H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -3.42466  SlogP: 2.77762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112503  Sterimol/B1: 2.21989  Sterimol/B2: 3.34152  Sterimol/B3: 4.74538
  Sterimol/B4: 6.06843  Sterimol/L: 14.4961 
 
 Surface and Volume Properties
  Accessible surface: 510.641  Positive charged surface: 331.973  Negative charged surface: 178.667  Volume: 262.75
  Hydrophobic surface: 334.307  Hydrophilic surface: 176.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02122762
KEYORGANICS-ZINC04105008