MMsINC Database Search


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MMsINC code: MMs00786907

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(NC(Oc2cc(ccc2)C)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.24 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.60433	SlogP: 4.25932	Reactive groups: 0

Topological Properties
Globularity: 0.0801219	Sterimol/B1: 2.51016	Sterimol/B2: 2.60185	Sterimol/B3: 4.48107
Sterimol/B4: 4.93133	Sterimol/L: 15.8248

Surface and Volume Properties
Accessible surface: 488.236	Positive charged surface: 244.915	Negative charged surface: 243.321	Volume: 242.875
Hydrophobic surface: 435.445	Hydrophilic surface: 52.791

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.