MMsINC Database Search


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MMsINC code: MMs02339506

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1ccc(cc1)Cc1cc(C)c(O)cc1

InChI:

InChI=1/C14H13ClO/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6334 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -4.03407	SlogP: 3.94479	Reactive groups: 0

Topological Properties
Globularity: 0.126564	Sterimol/B1: 2.36959	Sterimol/B2: 3.79737	Sterimol/B3: 4.15797
Sterimol/B4: 6.0026	Sterimol/L: 13.463

Surface and Volume Properties
Accessible surface: 449.825	Positive charged surface: 237.096	Negative charged surface: 212.729	Volume: 230.875
Hydrophobic surface: 405.757	Hydrophilic surface: 44.068

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.