MMsINC Database Search


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MMsINC code: MMs03029586

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1cc2c(N(C)C(OC2c2ccccc2)=O)cc1

InChI:

InChI=1/C15H12ClNO2/c1-17-13-8-7-11(16)9-12(13)14(19-15(17)18)10-5-3-2-4-6-10/h2-9,14H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.587 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.18239	SlogP: 4.1113	Reactive groups: 0

Topological Properties
Globularity: 0.112579	Sterimol/B1: 3.67063	Sterimol/B2: 3.72606	Sterimol/B3: 3.84008
Sterimol/B4: 7.62877	Sterimol/L: 12.6733

Surface and Volume Properties
Accessible surface: 464.648	Positive charged surface: 241.299	Negative charged surface: 223.349	Volume: 247.125
Hydrophobic surface: 409.506	Hydrophilic surface: 55.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.