MMsINC Database Search


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MMsINC code: MMs02869643

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)CCCC)C(OC)=O

InChI:

InChI=1/C13H16ClNO3/c1-3-4-5-12(16)15-11-8-9(13(17)18-2)6-7-10(11)14/h6-8H,3-5H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5057 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -3.94256	SlogP: 3.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0229847	Sterimol/B1: 2.53775	Sterimol/B2: 3.06409	Sterimol/B3: 3.245
Sterimol/B4: 7.86685	Sterimol/L: 16.3197

Surface and Volume Properties
Accessible surface: 523.231	Positive charged surface: 335.957	Negative charged surface: 187.274	Volume: 251
Hydrophobic surface: 421.436	Hydrophilic surface: 101.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.