MMsINC Database Search


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MMsINC code: MMs02214454

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1C(OCc1ccccc1)=O

InChI:

InChI=1/C14H11ClO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.125 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.2688	SlogP: 3.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0727273	Sterimol/B1: 3.46147	Sterimol/B2: 3.61704	Sterimol/B3: 3.62064
Sterimol/B4: 5.64499	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 469.121	Positive charged surface: 232.428	Negative charged surface: 236.693	Volume: 232.25
Hydrophobic surface: 435.993	Hydrophilic surface: 33.128

Pharmacophoric Properties
Hydrogen bond donors: 0	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.