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MMsINC code: MMs03725261

Type: Ionized
Formula: C₁₆H₁₅NO₄-2

SMILES:

O=C([O-])c1c(C(=O)[O-])c(n(CC)c1Cc1ccccc1)C

InChI:

InChI=1/C16H17NO4/c1-3-17-10(2)13(15(18)19)14(16(20)21)12(17)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0485 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.77826	SlogP: 0.40059	Reactive groups: 0

Topological Properties
Globularity: 0.194508	Sterimol/B1: 2.48018	Sterimol/B2: 3.54299	Sterimol/B3: 4.65254
Sterimol/B4: 8.5291	Sterimol/L: 12.6724

Surface and Volume Properties
Accessible surface: 494.674	Positive charged surface: 237.76	Negative charged surface: 256.915	Volume: 269.75
Hydrophobic surface: 316.488	Hydrophilic surface: 178.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs03725260
PUBCHEM-ZINC06425761