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MMsINC code: MMs01692612

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

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

InChI:

InChI=1/C13H16ClNO2/c1-10(15-7-8-17-2)9-13(16)11-3-5-12(14)6-4-11/h3-6,9,15H,7-8H2,1-2H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1344 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -2.91239	SlogP: 2.6625	Reactive groups: 1

Topological Properties
Globularity: 0.025014	Sterimol/B1: 2.00711	Sterimol/B2: 2.73053	Sterimol/B3: 3.08534
Sterimol/B4: 7.51377	Sterimol/L: 15.9028

Surface and Volume Properties
Accessible surface: 497.998	Positive charged surface: 304.993	Negative charged surface: 193.004	Volume: 243.875
Hydrophobic surface: 458.369	Hydrophilic surface: 39.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01692613
ENAMINE-ZINC06652015