MMsINC Database Search


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MMsINC code: MMs00725725

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)N2CCCCC2)c(OC)cc1

InChI:

InChI=1/C14H17ClN2O3/c1-20-12-6-5-10(15)9-11(12)16-13(18)14(19)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0225 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -3.19237	SlogP: 2.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0644437	Sterimol/B1: 2.56097	Sterimol/B2: 2.83904	Sterimol/B3: 3.94554
Sterimol/B4: 8.49205	Sterimol/L: 14.0499

Surface and Volume Properties
Accessible surface: 520.669	Positive charged surface: 346.436	Negative charged surface: 174.233	Volume: 267
Hydrophobic surface: 449.223	Hydrophilic surface: 71.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.