MMsINC Database Search


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MMsINC code: MMs02548644

Type: Neutral
Formula: C₁₄H₁₃ClO₂

SMILES:

Clc1cc(ccc1)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13ClO2/c1-17-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11/h2-9,14,16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0685 kcal/mol

Physical Properties
Molecular Weight: 248.709 g/mol	logS: -3.70847	SlogP: 3.5258	Reactive groups: 0

Topological Properties
Globularity: 0.148991	Sterimol/B1: 2.63872	Sterimol/B2: 4.45576	Sterimol/B3: 5.12105
Sterimol/B4: 5.23814	Sterimol/L: 13.3558

Surface and Volume Properties
Accessible surface: 464.862	Positive charged surface: 244.852	Negative charged surface: 220.01	Volume: 233.25
Hydrophobic surface: 415.887	Hydrophilic surface: 48.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.