MMsINC Database Search


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MMsINC code: MMs02955687

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1cc(OCC=C)ccc1/C(/NO)=C\C

InChI:

InChI=1/C13H17NO3/c1-4-8-17-10-6-7-11(12(5-2)14-15)13(9-10)16-3/h4-7,9,14-15H,1,8H2,2-3H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6385 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.02891	SlogP: 2.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0821604	Sterimol/B1: 2.17947	Sterimol/B2: 2.22196	Sterimol/B3: 4.45296
Sterimol/B4: 7.7288	Sterimol/L: 15.2618

Surface and Volume Properties
Accessible surface: 493.059	Positive charged surface: 333.564	Negative charged surface: 159.495	Volume: 239.625
Hydrophobic surface: 331.263	Hydrophilic surface: 161.796

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

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Ions/Tautomers related molecules: no related molecules available.