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MMsINC code: MMs01201933

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13Cl2NO2/c18-14-6-5-10(7-15(14)19)12(8-17(21)22)13-9-20-16-4-2-1-3-11(13)16/h1-7,9,12,20H,8H2,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0266 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -4.69861	SlogP: 5.0813	Reactive groups: 0

Topological Properties
Globularity: 0.26677	Sterimol/B1: 2.50011	Sterimol/B2: 3.42148	Sterimol/B3: 5.96882
Sterimol/B4: 7.12759	Sterimol/L: 14.4592

Surface and Volume Properties
Accessible surface: 534.853	Positive charged surface: 237.78	Negative charged surface: 294.055	Volume: 288.375
Hydrophobic surface: 414.312	Hydrophilic surface: 120.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01201934
COMGENEX-ZINC06766462