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MMsINC code: MMs03322194

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O=C1N(C2CCC(CC2)CC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H17NO4/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(17)21/h1-4,10-11H,5-9H2,(H,18,19)/t10-,11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8506 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.84474	SlogP: 2.3161	Reactive groups: 0

Topological Properties
Globularity: 0.0704365	Sterimol/B1: 3.20341	Sterimol/B2: 4.03308	Sterimol/B3: 4.09344
Sterimol/B4: 4.10827	Sterimol/L: 16.6701

Surface and Volume Properties
Accessible surface: 505.952	Positive charged surface: 308.163	Negative charged surface: 197.789	Volume: 265.25
Hydrophobic surface: 346.576	Hydrophilic surface: 159.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03322195
PUBCHEM-ZINC05604724