MMsINC Database Search


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MMsINC code: MMs02339563

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1cc(ccc1)CCc1cc(O)ccc1

InChI:

InChI=1/C14H13ClO/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(16)10-12/h1-6,9-10,16H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3552 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -4.24852	SlogP: 3.83074	Reactive groups: 0

Topological Properties
Globularity: 0.0287975	Sterimol/B1: 2.43609	Sterimol/B2: 2.74494	Sterimol/B3: 2.77479
Sterimol/B4: 6.26723	Sterimol/L: 14.2592

Surface and Volume Properties
Accessible surface: 462.503	Positive charged surface: 228.609	Negative charged surface: 233.894	Volume: 226.25
Hydrophobic surface: 410.492	Hydrophilic surface: 52.011

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.