MMsINC Database Search


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MMsINC code: MMs03172970

Type: Neutral
Formula: C₁₂H₇ClO

SMILES:

Clc1cc2c3c(oc2cc1)cccc3

InChI:

InChI=1/C12H7ClO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2396 kcal/mol

Physical Properties
Molecular Weight: 202.64 g/mol	logS: -5.41118	SlogP: 4.2394	Reactive groups: 0

Topological Properties
Globularity: 1.58983e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.09855	Sterimol/B3: 3.10243
Sterimol/B4: 5.00125	Sterimol/L: 12.3178

Surface and Volume Properties
Accessible surface: 381.986	Positive charged surface: 161.444	Negative charged surface: 209.685	Volume: 184.375
Hydrophobic surface: 369.711	Hydrophilic surface: 12.275

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

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Ions/Tautomers related molecules: no related molecules available.