MMsINC Database Search


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MMsINC code: MMs02216783

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H15NO2/c1-2-16-13(15)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.848 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.32711	SlogP: 2.66357	Reactive groups: 1

Topological Properties
Globularity: 0.0498446	Sterimol/B1: 2.28136	Sterimol/B2: 4.03848	Sterimol/B3: 4.17738
Sterimol/B4: 5.26968	Sterimol/L: 15.1617

Surface and Volume Properties
Accessible surface: 461.09	Positive charged surface: 299.898	Negative charged surface: 156.877	Volume: 220.5
Hydrophobic surface: 351.272	Hydrophilic surface: 109.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.