MMsINC Database Search


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MMsINC code: MMs02214359

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)c1cccnc1)C1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1261 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.97961	SlogP: 2.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0657655	Sterimol/B1: 2.77495	Sterimol/B2: 2.96137	Sterimol/B3: 3.50345
Sterimol/B4: 3.90398	Sterimol/L: 14.202

Surface and Volume Properties
Accessible surface: 429.574	Positive charged surface: 316.718	Negative charged surface: 112.855	Volume: 206.75
Hydrophobic surface: 385.223	Hydrophilic surface: 44.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.