MMsINC Database Search


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MMsINC code: MMs02107367

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)C=O

InChI:

InChI=1/C14H12ClNO3/c1-18-13-6-10(8-17)2-4-12(13)19-9-11-3-5-14(15)16-7-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6604 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -3.04706	SlogP: 3.4015	Reactive groups: 1

Topological Properties
Globularity: 0.057452	Sterimol/B1: 2.47575	Sterimol/B2: 3.52166	Sterimol/B3: 3.71565
Sterimol/B4: 7.48185	Sterimol/L: 16.2133

Surface and Volume Properties
Accessible surface: 507.315	Positive charged surface: 298.37	Negative charged surface: 208.945	Volume: 248.75
Hydrophobic surface: 403.471	Hydrophilic surface: 103.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.