MMsINC Database Search


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MMsINC code: MMs02864793

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(NCCCC)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-2-3-9-13-11(12(14)15)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1757 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.16542	SlogP: 2.2975	Reactive groups: 0

Topological Properties
Globularity: 0.094723	Sterimol/B1: 2.8902	Sterimol/B2: 3.42125	Sterimol/B3: 3.43798
Sterimol/B4: 5.83914	Sterimol/L: 14.4489

Surface and Volume Properties
Accessible surface: 456.727	Positive charged surface: 299.799	Negative charged surface: 156.928	Volume: 217.875
Hydrophobic surface: 343.927	Hydrophilic surface: 112.8

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.