MMsINC Database Search


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MMsINC code: MMs02661075

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

Clc1cc(C(Nc2ccccc2)C)c(O)cc1

InChI:

InChI=1/C14H14ClNO/c1-10(16-12-5-3-2-4-6-12)13-9-11(15)7-8-14(13)17/h2-10,16-17H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.605 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -3.64879	SlogP: 4.3142	Reactive groups: 0

Topological Properties
Globularity: 0.0860011	Sterimol/B1: 2.18423	Sterimol/B2: 3.02028	Sterimol/B3: 4.60406
Sterimol/B4: 6.40928	Sterimol/L: 13.9601

Surface and Volume Properties
Accessible surface: 471.876	Positive charged surface: 233.777	Negative charged surface: 238.099	Volume: 238.5
Hydrophobic surface: 404.844	Hydrophilic surface: 67.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.