MMsINC Database Search


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MMsINC code: MMs00044106

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)COc1ccc(cc1)C=O

InChI:

InChI=1/C14H10Cl2O2/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5997 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -4.67785	SlogP: 4.6513	Reactive groups: 1

Topological Properties
Globularity: 0.07424	Sterimol/B1: 2.59873	Sterimol/B2: 3.60221	Sterimol/B3: 4.7356
Sterimol/B4: 4.869	Sterimol/L: 16.4684

Surface and Volume Properties
Accessible surface: 490.713	Positive charged surface: 214.265	Negative charged surface: 276.448	Volume: 245.75
Hydrophobic surface: 420.02	Hydrophilic surface: 70.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.