MMsINC Database Search


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MMsINC code: MMs02216643

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C13H15NO2/c1-3-16-13(15)8-11-9(2)14-12-7-5-4-6-10(11)12/h4-7,14H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8175 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.75858	SlogP: 2.58189	Reactive groups: 1

Topological Properties
Globularity: 0.06753	Sterimol/B1: 2.74254	Sterimol/B2: 3.50562	Sterimol/B3: 4.12705
Sterimol/B4: 6.04074	Sterimol/L: 13.8221

Surface and Volume Properties
Accessible surface: 456.191	Positive charged surface: 294.969	Negative charged surface: 157.473	Volume: 222.25
Hydrophobic surface: 376.287	Hydrophilic surface: 79.904

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.