MMsINC Database Search


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MMsINC code: MMs02875035

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CNc1cc(ccc1)-c1cc(ccc1)CC(=O)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1028 kcal/mol

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

Topological Properties
Globularity: 0.05167	Sterimol/B1: 2.6422	Sterimol/B2: 3.91712	Sterimol/B3: 4.19263
Sterimol/B4: 5.33543	Sterimol/L: 17.9513

Surface and Volume Properties
Accessible surface: 554.674	Positive charged surface: 340.664	Negative charged surface: 209.717	Volume: 287.125
Hydrophobic surface: 388.101	Hydrophilic surface: 166.573

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:

MMs02875034
PUBCHEM-ZINC02135765