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MMsINC code: MMs02448976

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

OC(=O)C1CC(c2nc3c(cccc3)c(c2C1)C(O)=O)C

InChI:

InChI=1/C16H15NO4/c1-8-6-9(15(18)19)7-11-13(16(20)21)10-4-2-3-5-12(10)17-14(8)11/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,20,21)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.721 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.4705	SlogP: 2.68347	Reactive groups: 0

Topological Properties
Globularity: 0.0486214	Sterimol/B1: 2.11694	Sterimol/B2: 2.87589	Sterimol/B3: 3.39764
Sterimol/B4: 8.8602	Sterimol/L: 13.5624

Surface and Volume Properties
Accessible surface: 487.871	Positive charged surface: 289.913	Negative charged surface: 191.891	Volume: 259
Hydrophobic surface: 286.638	Hydrophilic surface: 201.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02448977
NCID-ZINC05208336