MMsINC Database Search


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MMsINC code: MMs00451479

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)C)cccc2

InChI:

InChI=1/C15H17NO3/c1-3-4-9-16-12-8-6-5-7-11(12)14(18)13(10(2)17)15(16)19/h5-8,18H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2916 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.17578	SlogP: 2.6914	Reactive groups: 1

Topological Properties
Globularity: 0.0759325	Sterimol/B1: 2.10434	Sterimol/B2: 4.08918	Sterimol/B3: 4.71446
Sterimol/B4: 7.17548	Sterimol/L: 13.0296

Surface and Volume Properties
Accessible surface: 474.105	Positive charged surface: 309.689	Negative charged surface: 164.416	Volume: 252.375
Hydrophobic surface: 373.243	Hydrophilic surface: 100.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.