MMsINC Database Search


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MMsINC code: MMs01233570

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)CNc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.468 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.65293	SlogP: 3.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0637004	Sterimol/B1: 2.51888	Sterimol/B2: 3.61823	Sterimol/B3: 3.61901
Sterimol/B4: 6.32562	Sterimol/L: 16.4742

Surface and Volume Properties
Accessible surface: 491.437	Positive charged surface: 240.732	Negative charged surface: 250.705	Volume: 241
Hydrophobic surface: 377.143	Hydrophilic surface: 114.294

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01233571
ENAMINE-ZINC00575150