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ENAMINE-ZINC04588611

 MMsINC code: MMs01549823
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C21H25NO5/c1-26-20(24)14-2-4-15(5-3-14)21(25)27-11-18(23)22-19-16-7-12-6-13(9-16)10-17(19)8-12/h2-5,12-13,16-17,19H,6-11H2,1H3,(H,22,23)/t12-,13+,16-,17+,19-

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Potential Energy
Epot(MMFF94)=83.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -5.02195  SlogP: 2.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321048  Sterimol/B1: 2.5688  Sterimol/B2: 3.78427  Sterimol/B3: 4.03399
  Sterimol/B4: 6.75156  Sterimol/L: 20.3072 
 
 Surface and Volume Properties
  Accessible surface: 646.339  Positive charged surface: 463.355  Negative charged surface: 182.984  Volume: 351.625
  Hydrophobic surface: 530.112  Hydrophilic surface: 116.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.