MMsINC Database Search


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MMsINC code: MMs02550185

Type: Neutral
Formula: C₁₄H₁₂Cl₂O

SMILES:

Clc1cc(cc(Cl)c1)C(O)c1ccc(cc1)C

InChI:

InChI=1/C14H12Cl2O/c1-9-2-4-10(5-3-9)14(17)11-6-12(15)8-13(16)7-11/h2-8,14,17H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4542 kcal/mol

Physical Properties
Molecular Weight: 267.155 g/mol	logS: -4.8663	SlogP: 4.47902	Reactive groups: 0

Topological Properties
Globularity: 0.164145	Sterimol/B1: 2.64854	Sterimol/B2: 4.67151	Sterimol/B3: 4.75772
Sterimol/B4: 5.30933	Sterimol/L: 12.8251

Surface and Volume Properties
Accessible surface: 474.219	Positive charged surface: 186.339	Negative charged surface: 287.88	Volume: 244.25
Hydrophobic surface: 436.358	Hydrophilic surface: 37.861

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.