MMsINC Database Search


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MMsINC code: MMs00735206

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)CNC(=O)c2occc2)ccc1C

InChI:

InChI=1/C14H13ClN2O3/c1-9-4-5-10(7-11(9)15)17-13(18)8-16-14(19)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1776 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -4.17377	SlogP: 2.60992	Reactive groups: 0

Topological Properties
Globularity: 0.0147426	Sterimol/B1: 2.80813	Sterimol/B2: 3.1372	Sterimol/B3: 3.13835
Sterimol/B4: 5.18498	Sterimol/L: 17.5311

Surface and Volume Properties
Accessible surface: 530.699	Positive charged surface: 271.368	Negative charged surface: 259.331	Volume: 260.25
Hydrophobic surface: 422.422	Hydrophilic surface: 108.277

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

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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Ions/Tautomers related molecules: no related molecules available.