MMsINC Database Search


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MMsINC code: MMs00539003

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₄-

SMILES:

Clc1ccc(OCC(=O)NC(CC(=O)[O-])c2ccc(Cl)cc2)cc1C

InChI:

InChI=1/C18H17Cl2NO4/c1-11-8-14(6-7-15(11)20)25-10-17(22)21-16(9-18(23)24)12-2-4-13(19)5-3-12/h2-8,16H,9-10H2,1H3,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0475 kcal/mol

Physical Properties
Molecular Weight: 381.235 g/mol	logS: -5.14299	SlogP: 2.77362	Reactive groups: 0

Topological Properties
Globularity: 0.0574436	Sterimol/B1: 3.02941	Sterimol/B2: 4.60855	Sterimol/B3: 4.64269
Sterimol/B4: 7.93133	Sterimol/L: 16.7509

Surface and Volume Properties
Accessible surface: 631.705	Positive charged surface: 285.554	Negative charged surface: 346.151	Volume: 335.25
Hydrophobic surface: 507.542	Hydrophilic surface: 124.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00539002
CHEMBLOCK-ZINC03626951