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MMsINC code: MMs00579580

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)Nc1cc2CCCCc2cc1

InChI:

InChI=1/C15H19NO3/c17-14(6-3-7-15(18)19)16-13-9-8-11-4-1-2-5-12(11)10-13/h8-10H,1-7H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3001 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.42466	SlogP: 2.75874	Reactive groups: 0

Topological Properties
Globularity: 0.0255761	Sterimol/B1: 2.41645	Sterimol/B2: 3.1116	Sterimol/B3: 3.80992
Sterimol/B4: 4.77332	Sterimol/L: 17.8892

Surface and Volume Properties
Accessible surface: 513.014	Positive charged surface: 356.902	Negative charged surface: 156.112	Volume: 259
Hydrophobic surface: 372.369	Hydrophilic surface: 140.645

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

MMs00579581
CHEMBLOCK-ZINC04783960