MMsINC Database Search


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MMsINC code: MMs00656338

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C15H12ClNO/c1-9-3-4-11(7-10(9)2)15-17-13-8-12(16)5-6-14(13)18-15/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9951 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -6.38268	SlogP: 4.76504	Reactive groups: 0

Topological Properties
Globularity: 0.00723371	Sterimol/B1: 2.10194	Sterimol/B2: 2.5122	Sterimol/B3: 3.45401
Sterimol/B4: 4.92228	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 486.778	Positive charged surface: 240.669	Negative charged surface: 246.11	Volume: 242.125
Hydrophobic surface: 447.12	Hydrophilic surface: 39.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.