MMsINC Database Search


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MMsINC code: MMs03235433

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(=O)NO

InChI:

InChI=1/C15H21NO4/c1-3-5-10-20-13-8-6-12(7-9-15(17)16-18)11-14(13)19-4-2/h6-9,11,18H,3-5,10H2,1-2H3,(H,16,17)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3493 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.41838	SlogP: 2.7828	Reactive groups: 0

Topological Properties
Globularity: 0.0138667	Sterimol/B1: 2.37817	Sterimol/B2: 2.37933	Sterimol/B3: 2.66134
Sterimol/B4: 9.28009	Sterimol/L: 17.9765

Surface and Volume Properties
Accessible surface: 584.425	Positive charged surface: 390.567	Negative charged surface: 193.858	Volume: 281.625
Hydrophobic surface: 395.841	Hydrophilic surface: 188.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.