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AURORAFEINCHEMIE-ZINC02449047

 MMsINC code: MMs00453570
Type: Neutral
Formula: C15H21ClN2O3
SMILES:   Clc1ccc(cc1)CCNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C15H21ClN2O3/c1-3-10(2)13(14(19)20)18-15(21)17-9-8-11-4-6-12(16)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.797 g/mol  logS: -3.4098  SlogP: 2.68097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515495  Sterimol/B1: 2.55448  Sterimol/B2: 3.0232  Sterimol/B3: 3.57787
  Sterimol/B4: 7.39855  Sterimol/L: 18.1081 
 
 Surface and Volume Properties
  Accessible surface: 578.858  Positive charged surface: 329.597  Negative charged surface: 249.261  Volume: 295.625
  Hydrophobic surface: 408.246  Hydrophilic surface: 170.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00453571
AURORAFEINCHEMIE-ZINC02449047