MMsINC Database Search


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MMsINC code: MMs02109031

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1ccc(cc1)CCc1ccc(O)cc1

InChI:

InChI=1/C14H13ClO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2292 kcal/mol

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

Topological Properties
Globularity: 0.0248586	Sterimol/B1: 2.42351	Sterimol/B2: 2.48388	Sterimol/B3: 2.95265
Sterimol/B4: 4.82119	Sterimol/L: 16.1085

Surface and Volume Properties
Accessible surface: 459.247	Positive charged surface: 230.301	Negative charged surface: 228.946	Volume: 227.875
Hydrophobic surface: 407.318	Hydrophilic surface: 51.929

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.