MMsINC Database Search


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MMsINC code: MMs02258201

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C1(OCCO1)c1ccncc1

InChI:

InChI=1/C14H12ClNO2/c15-13-3-1-11(2-4-13)14(17-9-10-18-14)12-5-7-16-8-6-12/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6701 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.09257	SlogP: 3.2944	Reactive groups: 0

Topological Properties
Globularity: 0.35577	Sterimol/B1: 2.48189	Sterimol/B2: 3.83641	Sterimol/B3: 4.84273
Sterimol/B4: 5.42832	Sterimol/L: 12.3483

Surface and Volume Properties
Accessible surface: 458.137	Positive charged surface: 296.029	Negative charged surface: 162.108	Volume: 239.75
Hydrophobic surface: 436.979	Hydrophilic surface: 21.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.