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CHEMSTAR-ZINC04119488

 MMsINC code: MMs01106471
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1cc(ccc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C)C(=O)c1c(cccc1
)C2=O
InChI:   InChI=1/C27H18ClNO5/c1-14-9-11-17(12-10-14)29-25(32)20-21(26(29)33)27(34-22(20)15-5-4-6-16(28)13-15)23(30)18-7-2-3-8-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=134.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.896 g/mol  logS: -7.35068  SlogP: 4.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126398  Sterimol/B1: 3.42761  Sterimol/B2: 4.60727  Sterimol/B3: 4.88178
  Sterimol/B4: 10.2505  Sterimol/L: 16.4658 
 
 Surface and Volume Properties
  Accessible surface: 679.87  Positive charged surface: 315.418  Negative charged surface: 364.453  Volume: 412.5
  Hydrophobic surface: 570.311  Hydrophilic surface: 109.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.