MMsINC Database Search


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MMsINC code: MMs02313750

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

O(C(=O)C(N)CC(C)C)CCCC

InChI:

InChI=1/C10H21NO2/c1-4-5-6-13-10(12)9(11)7-8(2)3/h8-9H,4-7,11H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.677 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -2.29369	SlogP: 1.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0701541	Sterimol/B1: 2.50412	Sterimol/B2: 3.39896	Sterimol/B3: 3.59819
Sterimol/B4: 5.31876	Sterimol/L: 14.7842

Surface and Volume Properties
Accessible surface: 451.859	Positive charged surface: 332.607	Negative charged surface: 119.252	Volume: 210.125
Hydrophobic surface: 305.897	Hydrophilic surface: 145.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.