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IFLAB-ZINC03865920

 MMsINC code: MMs02005805
Type: Neutral
Formula: C18H29NO3
SMILES:   OC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C
InChI:   InChI=1/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,14-,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=68.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -5.85836  SlogP: 3.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114437  Sterimol/B1: 2.49259  Sterimol/B2: 2.80752  Sterimol/B3: 5.34796
  Sterimol/B4: 6.85694  Sterimol/L: 14.9928 
 
 Surface and Volume Properties
  Accessible surface: 554.818  Positive charged surface: 418.618  Negative charged surface: 136.199  Volume: 311.625
  Hydrophobic surface: 411.022  Hydrophilic surface: 143.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02005806
IFLAB-ZINC03865920