MMsINC Database Search


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MMsINC code: MMs00073841

Type: Neutral
Formula: C₁₄H₁₀ClNO₃

SMILES:

Clc1cc2c(oc(C(OC)=O)c2-n2cccc2)cc1

InChI:

InChI=1/C14H10ClNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9224 kcal/mol

Physical Properties
Molecular Weight: 275.691 g/mol	logS: -4.26024	SlogP: 3.6635	Reactive groups: 0

Topological Properties
Globularity: 0.0649591	Sterimol/B1: 2.52747	Sterimol/B2: 3.20864	Sterimol/B3: 3.5639
Sterimol/B4: 8.34587	Sterimol/L: 13.4203

Surface and Volume Properties
Accessible surface: 481.89	Positive charged surface: 262.56	Negative charged surface: 214.761	Volume: 242.125
Hydrophobic surface: 416.408	Hydrophilic surface: 65.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.