MMsINC Database Search


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MMsINC code: MMs02985852

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C13H19NO2/c1-3-16-13(15)14-11(2)9-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.86205 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.52549	SlogP: 2.75377	Reactive groups: 0

Topological Properties
Globularity: 0.0651822	Sterimol/B1: 2.40473	Sterimol/B2: 3.31728	Sterimol/B3: 3.38301
Sterimol/B4: 6.95934	Sterimol/L: 15.8541

Surface and Volume Properties
Accessible surface: 491.671	Positive charged surface: 328.849	Negative charged surface: 162.822	Volume: 237.5
Hydrophobic surface: 395.721	Hydrophilic surface: 95.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.