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IBS-ZINC04044098

 MMsINC code: MMs01877481
Type: Ionized
Formula: C20H18NO5-
SMILES:   O1C2C=CC13C(C2C(=O)[O-])C(=O)N1C3C2C(OCC2)c2cc(ccc12)C
InChI:   InChI=1/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/p-1/t10-,13-,14+,15-,16-,17+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=130.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -3.51111  SlogP: 0.58662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893955  Sterimol/B1: 3.55756  Sterimol/B2: 3.86252  Sterimol/B3: 4.06977
  Sterimol/B4: 6.9072  Sterimol/L: 15.0675 
 
 Surface and Volume Properties
  Accessible surface: 536.284  Positive charged surface: 335.288  Negative charged surface: 200.996  Volume: 312.5
  Hydrophobic surface: 387.966  Hydrophilic surface: 148.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 7
 
 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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Parent related molecule:


MMs01877480
IBS-ZINC04044098