MMsINC Database Search


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MMsINC code: MMs02870040

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)NCC#C

InChI:

InChI=1/C13H11NO3/c1-2-7-14-13(15)6-4-10-3-5-11-12(8-10)17-9-16-11/h1,3-6,8H,7,9H2,(H,14,15)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1025 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.91058	SlogP: 1.17791	Reactive groups: 0

Topological Properties
Globularity: 0.00763923	Sterimol/B1: 2.41906	Sterimol/B2: 2.68909	Sterimol/B3: 2.95075
Sterimol/B4: 5.00325	Sterimol/L: 17.2383

Surface and Volume Properties
Accessible surface: 472.175	Positive charged surface: 254.426	Negative charged surface: 217.749	Volume: 219.625
Hydrophobic surface: 333.186	Hydrophilic surface: 138.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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.