MMsINC Database Search


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MMsINC code: MMs02235928

Type: Neutral
Formula: C₁₀H₁₀Cl₂O

SMILES:

Clc1cc(cc(Cl)c1O)C\C=C\C

InChI:

InChI=1/C10H10Cl2O/c1-2-3-4-7-5-8(11)10(13)9(12)6-7/h2-3,5-6,13H,4H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5725 kcal/mol

Physical Properties
Molecular Weight: 217.095 g/mol	logS: -4.29352	SlogP: 3.81757	Reactive groups: 0

Topological Properties
Globularity: 0.104578	Sterimol/B1: 2.4295	Sterimol/B2: 4.32334	Sterimol/B3: 4.65963
Sterimol/B4: 4.7445	Sterimol/L: 12.4895

Surface and Volume Properties
Accessible surface: 417.662	Positive charged surface: 198.26	Negative charged surface: 219.402	Volume: 194.5
Hydrophobic surface: 354.517	Hydrophilic surface: 63.145

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