MMsINC Database Search


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MMsINC code: MMs02648172

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3899 kcal/mol

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

Topological Properties
Globularity: 0.275334	Sterimol/B1: 2.29316	Sterimol/B2: 2.48354	Sterimol/B3: 5.33255
Sterimol/B4: 5.71763	Sterimol/L: 12.4332

Surface and Volume Properties
Accessible surface: 410.031	Positive charged surface: 241.659	Negative charged surface: 168.372	Volume: 209.75
Hydrophobic surface: 331.57	Hydrophilic surface: 78.461

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.