MMsINC Database Search


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MMsINC code: MMs02302023

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CCc1ccc(NCC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8757 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.83367	SlogP: 2.22397	Reactive groups: 1

Topological Properties
Globularity: 0.0363481	Sterimol/B1: 2.57121	Sterimol/B2: 2.90571	Sterimol/B3: 3.61924
Sterimol/B4: 4.3767	Sterimol/L: 16.5254

Surface and Volume Properties
Accessible surface: 462.448	Positive charged surface: 337.95	Negative charged surface: 124.498	Volume: 219
Hydrophobic surface: 375.209	Hydrophilic surface: 87.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.