MMsINC Database Search


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MMsINC code: MMs00407851

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OCCCn1c2c(cccc2)c(C=O)c1C

InChI:

InChI=1/C13H15NO2/c1-10-12(9-16)11-5-2-3-6-13(11)14(10)7-4-8-15/h2-3,5-6,9,15H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2797 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.88752	SlogP: 2.41102	Reactive groups: 1

Topological Properties
Globularity: 0.0662103	Sterimol/B1: 2.30556	Sterimol/B2: 2.57342	Sterimol/B3: 3.4001
Sterimol/B4: 8.08601	Sterimol/L: 12.4079

Surface and Volume Properties
Accessible surface: 437.588	Positive charged surface: 274.429	Negative charged surface: 157.344	Volume: 221.75
Hydrophobic surface: 322.661	Hydrophilic surface: 114.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.