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IFLAB-ZINC04071645

 MMsINC code: MMs02012561
Type: Neutral
Formula: C15H21NO5
SMILES:   O(CC(=O)NC(CC(C)C)C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C15H21NO5/c1-10(2)7-13(15(18)19)16-14(17)9-21-12-6-4-5-11(8-12)20-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -3.21347  SlogP: 1.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594398  Sterimol/B1: 1.969  Sterimol/B2: 3.56813  Sterimol/B3: 5.46322
  Sterimol/B4: 6.40625  Sterimol/L: 17.5849 
 
 Surface and Volume Properties
  Accessible surface: 572.062  Positive charged surface: 384.252  Negative charged surface: 187.81  Volume: 285.375
  Hydrophobic surface: 389.939  Hydrophilic surface: 182.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02012562
IFLAB-ZINC04071645