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MMsINC code: MMs02312726

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)C(CNCCc1ccccc1)C)C

InChI:

InChI=1/C13H19NO2/c1-11(13(15)16-2)10-14-9-8-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8466 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.67871	SlogP: 1.62777	Reactive groups: 0

Topological Properties
Globularity: 0.0521881	Sterimol/B1: 2.02271	Sterimol/B2: 3.17444	Sterimol/B3: 3.72634
Sterimol/B4: 5.40646	Sterimol/L: 16.9775

Surface and Volume Properties
Accessible surface: 493.608	Positive charged surface: 350.254	Negative charged surface: 143.354	Volume: 238.125
Hydrophobic surface: 429.788	Hydrophilic surface: 63.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02312727
NCID-ZINC01677769