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MMsINC code: MMs02284490

Type: Ionized
Formula: C₁₄H₁₆NO₆-

SMILES:

O(C(Cc1ccccc1)C(OC)=O)C(=O)C(N)CC(=O)[O-]

InChI:

InChI=1/C14H17NO6/c1-20-14(19)11(7-9-5-3-2-4-6-9)21-13(18)10(15)8-12(16)17/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2087 kcal/mol

Physical Properties
Molecular Weight: 294.283 g/mol	logS: -2.06582	SlogP: -1.21883	Reactive groups: 0

Topological Properties
Globularity: 0.116912	Sterimol/B1: 3.23751	Sterimol/B2: 3.35576	Sterimol/B3: 3.39171
Sterimol/B4: 8.53893	Sterimol/L: 13.7282

Surface and Volume Properties
Accessible surface: 522.628	Positive charged surface: 314.15	Negative charged surface: 208.478	Volume: 269.375
Hydrophobic surface: 328.053	Hydrophilic surface: 194.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02284489
NCID-ZINC01642790