MMsINC Database Search


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MMsINC code: MMs00847123

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C14H17NO2/c1-2-17-14(16)9-5-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,2,5-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6959 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.52888	SlogP: 3.05367	Reactive groups: 1

Topological Properties
Globularity: 0.0508753	Sterimol/B1: 2.95527	Sterimol/B2: 3.56935	Sterimol/B3: 4.20254
Sterimol/B4: 5.14955	Sterimol/L: 16.0969

Surface and Volume Properties
Accessible surface: 490.327	Positive charged surface: 326.236	Negative charged surface: 160.034	Volume: 238
Hydrophobic surface: 380.046	Hydrophilic surface: 110.281

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.