MMsINC Database Search


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MMsINC code: MMs03469268

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9183 kcal/mol

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

Topological Properties
Globularity: 0.0725994	Sterimol/B1: 2.53308	Sterimol/B2: 3.37883	Sterimol/B3: 3.61543
Sterimol/B4: 5.34486	Sterimol/L: 14.8021

Surface and Volume Properties
Accessible surface: 458.04	Positive charged surface: 349.488	Negative charged surface: 108.552	Volume: 210.375
Hydrophobic surface: 311.682	Hydrophilic surface: 146.358

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.