MMsINC Database Search


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MMsINC code: MMs00023579

Type: Neutral
Formula: C₉H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0623 kcal/mol

Physical Properties
Molecular Weight: 185.223 g/mol	logS: -1.78613	SlogP: 1.3	Reactive groups: 1

Topological Properties
Globularity: 0.133143	Sterimol/B1: 2.80172	Sterimol/B2: 2.95293	Sterimol/B3: 3.87255
Sterimol/B4: 6.52623	Sterimol/L: 12.5014

Surface and Volume Properties
Accessible surface: 421.112	Positive charged surface: 278.067	Negative charged surface: 143.044	Volume: 189.625
Hydrophobic surface: 240.678	Hydrophilic surface: 180.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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.