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CHEMBRIDGE-ZINC04197318

 MMsINC code: MMs00766092
Type: Neutral
Formula: C18H21NO4
SMILES:   O(Cc1ccccc1)CCNC(=O)C1C2CC(C=C2)C1C(O)=O
InChI:   InChI=1/C18H21NO4/c20-17(15-13-6-7-14(10-13)16(15)18(21)22)19-8-9-23-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H,19,20)(H,21,22)/t13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.01413  SlogP: 2.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956875  Sterimol/B1: 2.41258  Sterimol/B2: 3.53764  Sterimol/B3: 4.23375
  Sterimol/B4: 6.65733  Sterimol/L: 15.4054 
 
 Surface and Volume Properties
  Accessible surface: 566.544  Positive charged surface: 394.901  Negative charged surface: 171.643  Volume: 304.125
  Hydrophobic surface: 450.471  Hydrophilic surface: 116.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00766093
CHEMBRIDGE-ZINC04197318