MMsINC Database Search


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MMsINC code: MMs02549400

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(OC(=O)c2ccccc2N)cc1C

InChI:

InChI=1/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)18-14(17)11-4-2-3-5-13(11)16/h2-8H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9063 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.11458	SlogP: 3.44982	Reactive groups: 0

Topological Properties
Globularity: 0.0961056	Sterimol/B1: 2.39365	Sterimol/B2: 2.41797	Sterimol/B3: 4.56459
Sterimol/B4: 5.29758	Sterimol/L: 15.3132

Surface and Volume Properties
Accessible surface: 478.169	Positive charged surface: 252.404	Negative charged surface: 225.765	Volume: 239.5
Hydrophobic surface: 407.294	Hydrophilic surface: 70.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.