MMsINC Database Search


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MMsINC code: MMs02632815

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

o1c2c(cc1\C=C(\C#N)/C(OC)=O)cccc2

InChI:

InChI=1/C13H9NO3/c1-16-13(15)10(8-14)7-11-6-9-4-2-3-5-12(9)17-11/h2-7H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8271 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -4.25764	SlogP: 2.51278	Reactive groups: 0

Topological Properties
Globularity: 0.00424134	Sterimol/B1: 2.37495	Sterimol/B2: 2.37544	Sterimol/B3: 4.15016
Sterimol/B4: 4.41234	Sterimol/L: 15.2525

Surface and Volume Properties
Accessible surface: 446.827	Positive charged surface: 266.58	Negative charged surface: 174.835	Volume: 215.125
Hydrophobic surface: 343.965	Hydrophilic surface: 102.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.