MMsINC Database Search


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MMsINC code: MMs01752180

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)NC1CCCCC1

InChI:

InChI=1/C16H19NO3/c18-15(17-11-6-2-1-3-7-11)10-14-12-8-4-5-9-13(12)16(19)20-14/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3319 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.41464	SlogP: 2.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0559537	Sterimol/B1: 2.44002	Sterimol/B2: 3.02267	Sterimol/B3: 3.7247
Sterimol/B4: 6.49432	Sterimol/L: 16.736

Surface and Volume Properties
Accessible surface: 518.892	Positive charged surface: 343.915	Negative charged surface: 174.977	Volume: 266.75
Hydrophobic surface: 413.255	Hydrophilic surface: 105.637

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.