MMsINC Database Search


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MMsINC code: MMs02065070

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CCCC)c1c2c(ccc1)C(=O)NCC2

InChI:

InChI=1/C13H17NO2/c1-2-3-9-16-12-6-4-5-11-10(12)7-8-14-13(11)15/h4-6H,2-3,7-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3051 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.80946	SlogP: 2.15137	Reactive groups: 0

Topological Properties
Globularity: 0.0284489	Sterimol/B1: 2.82651	Sterimol/B2: 2.99954	Sterimol/B3: 3.86074
Sterimol/B4: 5.9894	Sterimol/L: 14.9075

Surface and Volume Properties
Accessible surface: 460.627	Positive charged surface: 335.157	Negative charged surface: 125.471	Volume: 224.5
Hydrophobic surface: 363.213	Hydrophilic surface: 97.414

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.