MMsINC Database Search


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MMsINC code: MMs02819298

Type: Neutral
Formula: C₁₄H₈ClNO₃

SMILES:

Clc1cc2c(OC(=C(O)C2=O)c2ccncc2)cc1

InChI:

InChI=1/C14H8ClNO3/c15-9-1-2-11-10(7-9)12(17)13(18)14(19-11)8-3-5-16-6-4-8/h1-7,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4146 kcal/mol

Physical Properties
Molecular Weight: 273.675 g/mol	logS: -3.69872	SlogP: 3.2369	Reactive groups: 1

Topological Properties
Globularity: 0.0444291	Sterimol/B1: 2.63078	Sterimol/B2: 2.71558	Sterimol/B3: 3.06815
Sterimol/B4: 6.10628	Sterimol/L: 14.7013

Surface and Volume Properties
Accessible surface: 460.15	Positive charged surface: 254.601	Negative charged surface: 205.549	Volume: 231.875
Hydrophobic surface: 365.861	Hydrophilic surface: 94.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.