MMsINC Database Search


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MMsINC code: MMs02460737

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O=C(\C=C\c1cc([N+](=O)[O-])ccc1)CCCCCC

InChI:

InChI=1/C15H19NO3/c1-2-3-4-5-9-15(17)11-10-13-7-6-8-14(12-13)16(18)19/h6-8,10-12H,2-5,9H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8317 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -5.25585	SlogP: 4.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0100093	Sterimol/B1: 2.37566	Sterimol/B2: 2.37574	Sterimol/B3: 3.94557
Sterimol/B4: 4.70742	Sterimol/L: 20.0755

Surface and Volume Properties
Accessible surface: 544.693	Positive charged surface: 313.563	Negative charged surface: 231.13	Volume: 265.375
Hydrophobic surface: 408.489	Hydrophilic surface: 136.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.