MMsINC Database Search


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MMsINC code: MMs02864166

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(NCCCC)Cc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7595 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.22689	SlogP: 2.07197	Reactive groups: 0

Topological Properties
Globularity: 0.113875	Sterimol/B1: 3.45318	Sterimol/B2: 3.52496	Sterimol/B3: 3.89988
Sterimol/B4: 7.58477	Sterimol/L: 12.7383

Surface and Volume Properties
Accessible surface: 474.183	Positive charged surface: 314.174	Negative charged surface: 160.008	Volume: 234.75
Hydrophobic surface: 361.303	Hydrophilic surface: 112.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.