MMsINC Database Search


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MMsINC code: MMs02757665

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9872 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.20113	SlogP: 3.60632	Reactive groups: 0

Topological Properties
Globularity: 0.0237439	Sterimol/B1: 2.30384	Sterimol/B2: 2.52752	Sterimol/B3: 2.88549
Sterimol/B4: 6.67731	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 477.762	Positive charged surface: 237.404	Negative charged surface: 240.358	Volume: 239.375
Hydrophobic surface: 398.884	Hydrophilic surface: 78.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.