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VITASM-ZINC04616587

 MMsINC code: MMs03954226
Type: Neutral
Formula: C13H21NO4
SMILES:   O1CCCC1CNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C13H21NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.314 g/mol  logS: -1.54975  SlogP: 1.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959373  Sterimol/B1: 2.57011  Sterimol/B2: 3.14404  Sterimol/B3: 3.82196
  Sterimol/B4: 6.81802  Sterimol/L: 13.7194 
 
 Surface and Volume Properties
  Accessible surface: 482.021  Positive charged surface: 373.362  Negative charged surface: 108.659  Volume: 245.125
  Hydrophobic surface: 371.039  Hydrophilic surface: 110.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03954227
VITASM-ZINC04616587