MMsINC Database Search


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MMsINC code: MMs00141692

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

o1c2c(cc1C(=O)N1CCCC1)cccc2

InChI:

InChI=1/C13H13NO2/c15-13(14-7-3-4-8-14)12-9-10-5-1-2-6-11(10)16-12/h1-2,5-6,9H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2516 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.57565	SlogP: 2.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0230531	Sterimol/B1: 2.69599	Sterimol/B2: 2.96428	Sterimol/B3: 3.94212
Sterimol/B4: 4.51931	Sterimol/L: 14.0192

Surface and Volume Properties
Accessible surface: 437.186	Positive charged surface: 286.613	Negative charged surface: 144.73	Volume: 211.5
Hydrophobic surface: 397.815	Hydrophilic surface: 39.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.