MMsINC Database Search


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MMsINC code: MMs02237843

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

Oc1c2ncccc2c(cc1)C(=O)CCC(=O)CCC(=O)[O-]

InChI:

InChI=1/C16H15NO5/c18-10(4-8-15(21)22)3-6-13(19)11-5-7-14(20)16-12(11)2-1-9-17-16/h1-2,5,7,9,20H,3-4,6,8H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6183 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -2.0317	SlogP: 1.0025	Reactive groups: 1

Topological Properties
Globularity: 0.037615	Sterimol/B1: 2.56529	Sterimol/B2: 2.97162	Sterimol/B3: 3.84204
Sterimol/B4: 7.55934	Sterimol/L: 16.9541

Surface and Volume Properties
Accessible surface: 534.488	Positive charged surface: 308.342	Negative charged surface: 220.736	Volume: 272.25
Hydrophobic surface: 319.605	Hydrophilic surface: 214.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02237842
NCID-ZINC01580194