MMsINC Database Search


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MMsINC code: MMs02360930

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

OC(=O)C1CCC(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h5-9,11H,1-4H2,(H,17,18)/t9-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9812 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.94474	SlogP: 2.6685	Reactive groups: 0

Topological Properties
Globularity: 0.113287	Sterimol/B1: 2.44764	Sterimol/B2: 3.27325	Sterimol/B3: 4.57122
Sterimol/B4: 5.0667	Sterimol/L: 15.0212

Surface and Volume Properties
Accessible surface: 469.944	Positive charged surface: 248.824	Negative charged surface: 221.12	Volume: 246.25
Hydrophobic surface: 280.353	Hydrophilic surface: 189.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02360931
NCID-ZINC01746763