MMsINC Database Search


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MMsINC code: MMs02648173

Type: Neutral
Formula: C₁₂H₁₃ClO₂

SMILES:

Clc1cccc(C2COCC=C2C)c1O

InChI:

InChI=1/C12H13ClO2/c1-8-5-6-15-7-10(8)9-3-2-4-11(13)12(9)14/h2-5,10,14H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0885 kcal/mol

Physical Properties
Molecular Weight: 224.687 g/mol	logS: -2.79451	SlogP: 3.1057	Reactive groups: 0

Topological Properties
Globularity: 0.262494	Sterimol/B1: 2.25077	Sterimol/B2: 2.35197	Sterimol/B3: 4.99648
Sterimol/B4: 5.32053	Sterimol/L: 12.4413

Surface and Volume Properties
Accessible surface: 412.644	Positive charged surface: 242.707	Negative charged surface: 169.937	Volume: 209.25
Hydrophobic surface: 333.772	Hydrophilic surface: 78.872

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.