MMsINC Database Search


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MMsINC code: MMs01338115

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)N1CCCCCC1)=O

InChI:

InChI=1/C14H17ClN2O3/c15-12-6-5-11(9-16-12)14(19)20-10-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8216 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.57652	SlogP: 2.2944	Reactive groups: 0

Topological Properties
Globularity: 0.049987	Sterimol/B1: 3.03887	Sterimol/B2: 3.31078	Sterimol/B3: 3.53139
Sterimol/B4: 5.10411	Sterimol/L: 16.8139

Surface and Volume Properties
Accessible surface: 518.381	Positive charged surface: 320.633	Negative charged surface: 197.748	Volume: 269
Hydrophobic surface: 430.584	Hydrophilic surface: 87.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.