MMsINC Database Search


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MMsINC code: MMs02660189

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O1C2=C(CCC1C)C(=O)Nc1c2cccc1

InChI:

InChI=1/C13H13NO2/c1-8-6-7-10-12(16-8)9-4-2-3-5-11(9)14-13(10)15/h2-5,8H,6-7H2,1H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1775 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.87093	SlogP: 2.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0346025	Sterimol/B1: 2.6591	Sterimol/B2: 2.92063	Sterimol/B3: 2.95475
Sterimol/B4: 7.0578	Sterimol/L: 12.3544

Surface and Volume Properties
Accessible surface: 410.653	Positive charged surface: 269.298	Negative charged surface: 141.355	Volume: 209.125
Hydrophobic surface: 319.581	Hydrophilic surface: 91.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.