MMsINC Database Search


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MMsINC code: MMs02673248

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1ccccc1C(=O)NC(CC)CO

InChI:

InChI=1/C11H14ClNO2/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12/h3-6,8,14H,2,7H2,1H3,(H,13,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7358 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.59174	SlogP: 1.8407	Reactive groups: 0

Topological Properties
Globularity: 0.145845	Sterimol/B1: 2.31612	Sterimol/B2: 3.09915	Sterimol/B3: 4.78877
Sterimol/B4: 6.08821	Sterimol/L: 12.3469

Surface and Volume Properties
Accessible surface: 439.954	Positive charged surface: 261.292	Negative charged surface: 178.662	Volume: 213.875
Hydrophobic surface: 351.526	Hydrophilic surface: 88.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.