MMsINC Database Search


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MMsINC code: MMs03216892

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

Clc1cc(ccc1)CCOC(=O)C

InChI:

InChI=1/C10H11ClO2/c1-8(12)13-6-5-9-3-2-4-10(11)7-9/h2-4,7H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8183 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.56973	SlogP: 2.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0608956	Sterimol/B1: 3.24771	Sterimol/B2: 3.37358	Sterimol/B3: 3.73195
Sterimol/B4: 4.62771	Sterimol/L: 13.4076

Surface and Volume Properties
Accessible surface: 412.823	Positive charged surface: 212.588	Negative charged surface: 200.234	Volume: 186.375
Hydrophobic surface: 366.626	Hydrophilic surface: 46.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.