MMsINC Database Search


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MMsINC code: MMs02548656

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1ccc(cc1)C(O)c1ccc(cc1)C

InChI:

InChI=1/C14H13ClO/c1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9,14,16H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7361 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -4.13201	SlogP: 3.82562	Reactive groups: 0

Topological Properties
Globularity: 0.166692	Sterimol/B1: 3.43084	Sterimol/B2: 3.60569	Sterimol/B3: 3.62317
Sterimol/B4: 5.29806	Sterimol/L: 13.6473

Surface and Volume Properties
Accessible surface: 450.317	Positive charged surface: 208.415	Negative charged surface: 241.903	Volume: 227.375
Hydrophobic surface: 412.457	Hydrophilic surface: 37.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.