MMsINC Database Search


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MMsINC code: MMs03507944

Type: Neutral
Formula: C₁₁H₁₁ClO₂

SMILES:

Clc1ccc(cc1)C1C(COC1=O)C

InChI:

InChI=1/C11H11ClO2/c1-7-6-14-11(13)10(7)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2766 kcal/mol

Physical Properties
Molecular Weight: 210.66 g/mol	logS: -2.98931	SlogP: 2.6165	Reactive groups: 0

Topological Properties
Globularity: 0.236962	Sterimol/B1: 2.27994	Sterimol/B2: 2.89016	Sterimol/B3: 4.64401
Sterimol/B4: 5.99211	Sterimol/L: 12.1246

Surface and Volume Properties
Accessible surface: 384.162	Positive charged surface: 203.8	Negative charged surface: 180.362	Volume: 191.125
Hydrophobic surface: 308.705	Hydrophilic surface: 75.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.