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ASINEX-ZINC00830020

 MMsINC code: MMs00185060
Type: Neutral
Formula: C30H22ClNO7
SMILES:   Clc1ccc(cc1C)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)c
1c(cccc1)C2=O
InChI:   InChI=1/C30H22ClNO7/c1-3-38-29(37)16-8-11-18(12-9-16)32-27(35)22-23(28(32)36)30(25(33)19-6-4-5-7-20(19)26(30)34)39-24(22)17-10-13-21(31)15(2)14-17/h4-14,22-24H,3H2,1-2H3/t22-,23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=128.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.959 g/mol  logS: -7.74617  SlogP: 4.61572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793466  Sterimol/B1: 3.1196  Sterimol/B2: 4.88279  Sterimol/B3: 6.20934
  Sterimol/B4: 9.98226  Sterimol/L: 20.6546 
 
 Surface and Volume Properties
  Accessible surface: 799.749  Positive charged surface: 417.888  Negative charged surface: 381.862  Volume: 474.25
  Hydrophobic surface: 631.808  Hydrophilic surface: 167.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.