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MMsINC code: MMs02704577

Type: Tautomer
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C(\O)/C

InChI:

InChI=1/C11H12ClNO2/c1-8(14)6-11(15)13-7-9-2-4-10(12)5-3-9/h2-6,14H,7H2,1H3,(H,13,15)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3272 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.45256	SlogP: 2.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0779251	Sterimol/B1: 2.54755	Sterimol/B2: 3.18401	Sterimol/B3: 3.48882
Sterimol/B4: 4.3843	Sterimol/L: 14.8477

Surface and Volume Properties
Accessible surface: 445.574	Positive charged surface: 228.133	Negative charged surface: 217.441	Volume: 209.25
Hydrophobic surface: 352.186	Hydrophilic surface: 93.388

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

search links for this molecule:

Parent related molecule:

MMs02704573
PUBCHEM-ZINC00564105