MMsINC Database Search


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MMsINC code: MMs02318430

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCC)cc1

InChI:

InChI=1/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8431 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.8298	SlogP: 2.16332	Reactive groups: 0

Topological Properties
Globularity: 0.0167905	Sterimol/B1: 2.37628	Sterimol/B2: 2.50979	Sterimol/B3: 4.12859
Sterimol/B4: 4.65426	Sterimol/L: 15.8251

Surface and Volume Properties
Accessible surface: 463.927	Positive charged surface: 274.556	Negative charged surface: 189.371	Volume: 216.5
Hydrophobic surface: 387.513	Hydrophilic surface: 76.414

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