MMsINC Database Search


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MMsINC code: MMs01908254

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C16H12Cl2O2/c1-10-2-6-15(19)13(8-10)16(20)7-4-11-3-5-12(17)9-14(11)18/h2-9,19H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5176 kcal/mol

Physical Properties
Molecular Weight: 307.176 g/mol	logS: -5.54406	SlogP: 4.90352	Reactive groups: 1

Topological Properties
Globularity: 0.00513941	Sterimol/B1: 1.969	Sterimol/B2: 2.12037	Sterimol/B3: 2.50209
Sterimol/B4: 7.50369	Sterimol/L: 15.7024

Surface and Volume Properties
Accessible surface: 528.427	Positive charged surface: 215.152	Negative charged surface: 313.275	Volume: 272.625
Hydrophobic surface: 456.426	Hydrophilic surface: 72.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.