MMsINC Database Search


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MMsINC code: MMs02378219

Type: Neutral
Formula: C₂₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(c1)cc1Oc3c(Oc1c2)cccc3

InChI:

InChI=1/C20H12ClNO2/c21-14-7-5-12(6-8-14)15-9-13-10-19-20(11-16(13)22-15)24-18-4-2-1-3-17(18)23-19/h1-11,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0022 kcal/mol

Physical Properties
Molecular Weight: 333.774 g/mol	logS: -7.54765	SlogP: 6.3863	Reactive groups: 0

Topological Properties
Globularity: 1.72863e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10331	Sterimol/B3: 3.3297
Sterimol/B4: 4.62886	Sterimol/L: 19.7638

Surface and Volume Properties
Accessible surface: 573.493	Positive charged surface: 260.789	Negative charged surface: 306.861	Volume: 301.625
Hydrophobic surface: 550.558	Hydrophilic surface: 22.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.