MMsINC Database Search


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MMsINC code: MMs02824190

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(O)c(cc1)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1178 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.94755	SlogP: 2.5755	Reactive groups: 0

Topological Properties
Globularity: 0.0184108	Sterimol/B1: 2.40483	Sterimol/B2: 2.50492	Sterimol/B3: 3.66071
Sterimol/B4: 4.80071	Sterimol/L: 15.866

Surface and Volume Properties
Accessible surface: 455.819	Positive charged surface: 266.804	Negative charged surface: 189.015	Volume: 212.375
Hydrophobic surface: 351.33	Hydrophilic surface: 104.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.