MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02650434

Type: Tautomer
Formula: C₁₄H₁₃NO₂

SMILES:

OC=1c2n(c3c(c2CCC=1C=O)cccc3)C

InChI:

InChI=1/C14H13NO2/c1-15-12-5-3-2-4-10(12)11-7-6-9(8-16)14(17)13(11)15/h2-5,8,17H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3283 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -1.9831	SlogP: 2.95167	Reactive groups: 1

Topological Properties
Globularity: 0.0288151	Sterimol/B1: 1.969	Sterimol/B2: 2.91339	Sterimol/B3: 2.91467
Sterimol/B4: 7.13162	Sterimol/L: 13.27

Surface and Volume Properties
Accessible surface: 421.061	Positive charged surface: 278.123	Negative charged surface: 137.377	Volume: 222
Hydrophobic surface: 333.271	Hydrophilic surface: 87.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02650432
PUBCHEM-ZINC00285531