MMsINC Database Search


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MMsINC code: MMs02875251

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CNc1ccccc1-c1ccc(cc1)CC(=O)C(=O)[O-])C

InChI:

InChI=1/C17H17NO4/c1-22-11-18-15-5-3-2-4-14(15)13-8-6-12(7-9-13)10-16(19)17(20)21/h2-9,18H,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5683 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.07853	SlogP: 1.23087	Reactive groups: 0

Topological Properties
Globularity: 0.0918612	Sterimol/B1: 2.43855	Sterimol/B2: 2.94068	Sterimol/B3: 4.47025
Sterimol/B4: 8.57398	Sterimol/L: 15.4808

Surface and Volume Properties
Accessible surface: 558.005	Positive charged surface: 338.955	Negative charged surface: 217.364	Volume: 289.25
Hydrophobic surface: 403.499	Hydrophilic surface: 154.506

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

search links for this molecule:

Parent related molecule:

MMs02875250
PUBCHEM-ZINC02136121