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MMsINC code: MMs00877567

Type: Neutral
Formula: C₁₄H₁₃NO₆

SMILES:

O=C1N(C(C(C)C)C(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C14H13NO6/c1-6(2)10(14(20)21)15-11(16)8-4-3-7(13(18)19)5-9(8)12(15)17/h3-6,10H,1-2H3,(H,18,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8383 kcal/mol

Physical Properties
Molecular Weight: 291.259 g/mol	logS: -2.63072	SlogP: 1.09	Reactive groups: 0

Topological Properties
Globularity: 0.0991494	Sterimol/B1: 3.13555	Sterimol/B2: 3.50728	Sterimol/B3: 4.0225
Sterimol/B4: 4.49672	Sterimol/L: 14.8886

Surface and Volume Properties
Accessible surface: 480.391	Positive charged surface: 268.137	Negative charged surface: 212.254	Volume: 250.5
Hydrophobic surface: 211.869	Hydrophilic surface: 268.522

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00877568
CHEMDIV-ZINC02462599