MMsINC Database Search


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MMsINC code: MMs02708141

Type: Neutral
Formula: C₁₄H₁₃ClO₂

SMILES:

Clc1ccc(cc1)COc1ccccc1CO

InChI:

InChI=1/C14H13ClO2/c15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.365 kcal/mol

Physical Properties
Molecular Weight: 248.709 g/mol	logS: -3.70847	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0861794	Sterimol/B1: 3.52257	Sterimol/B2: 3.61628	Sterimol/B3: 3.62022
Sterimol/B4: 6.18959	Sterimol/L: 15.1216

Surface and Volume Properties
Accessible surface: 489.033	Positive charged surface: 261.116	Negative charged surface: 227.917	Volume: 237.125
Hydrophobic surface: 427.154	Hydrophilic surface: 61.879

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.