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MMsINC code: MMs00406791

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)c1cccc(NC(=O)C2CCCCC2)c1C

InChI:

InChI=1/C15H19NO3/c1-10-12(15(18)19)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9079 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.57136	SlogP: 3.21202	Reactive groups: 0

Topological Properties
Globularity: 0.0533947	Sterimol/B1: 2.05201	Sterimol/B2: 3.07527	Sterimol/B3: 3.60012
Sterimol/B4: 6.71413	Sterimol/L: 15.8497

Surface and Volume Properties
Accessible surface: 488.571	Positive charged surface: 334.929	Negative charged surface: 153.642	Volume: 257.25
Hydrophobic surface: 378.402	Hydrophilic surface: 110.169

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00406792
ASINEX-ZINC04941786