MMsINC Database Search


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MMsINC code: MMs02869217

Type: Neutral
Formula: C₁₆H₂₂ClNO₃

SMILES:

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

InChI:

InChI=1/C16H22ClNO3/c1-4-6-7-11(5-2)15(19)18-14-10-12(16(20)21-3)8-9-13(14)17/h8-11H,4-7H2,1-3H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2976 kcal/mol

Physical Properties
Molecular Weight: 311.809 g/mol	logS: -5.17477	SlogP: 4.2815	Reactive groups: 0

Topological Properties
Globularity: 0.0657539	Sterimol/B1: 2.41859	Sterimol/B2: 3.45428	Sterimol/B3: 5.24709
Sterimol/B4: 7.54407	Sterimol/L: 17.1171

Surface and Volume Properties
Accessible surface: 583.902	Positive charged surface: 378.246	Negative charged surface: 205.656	Volume: 302.125
Hydrophobic surface: 475.458	Hydrophilic surface: 108.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.