MMsINC Database Search


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MMsINC code: MMs02664072

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)CCC)c(O)cc1

InChI:

InChI=1/C10H12ClNO2/c1-2-3-10(14)12-8-6-7(11)4-5-9(8)13/h4-6,13H,2-3H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2399 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.68366	SlogP: 2.7842	Reactive groups: 0

Topological Properties
Globularity: 0.0317263	Sterimol/B1: 2.71404	Sterimol/B2: 2.95654	Sterimol/B3: 4.31542
Sterimol/B4: 5.24459	Sterimol/L: 13.4503

Surface and Volume Properties
Accessible surface: 419.398	Positive charged surface: 242.504	Negative charged surface: 176.895	Volume: 195.25
Hydrophobic surface: 311.836	Hydrophilic surface: 107.562

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.