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MMsINC code: MMs00262463

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)C(CCC(=O)Nc1ccccc1C)CCC

InChI:

InChI=1/C15H21NO3/c1-3-6-12(15(18)19)9-10-14(17)16-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0532 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.9411	SlogP: 3.21462	Reactive groups: 0

Topological Properties
Globularity: 0.0239588	Sterimol/B1: 2.95892	Sterimol/B2: 3.01807	Sterimol/B3: 3.85174
Sterimol/B4: 5.64978	Sterimol/L: 17.0536

Surface and Volume Properties
Accessible surface: 525.598	Positive charged surface: 352.597	Negative charged surface: 173.001	Volume: 268.75
Hydrophobic surface: 397.918	Hydrophilic surface: 127.68

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00262464
ASINEX-ZINC02064544