MMsINC Database Search


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MMsINC code: MMs02301322

Type: Neutral
Formula: C₈H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)C)(CCC)C

InChI:

InChI=1/C8H15NO3/c1-4-5-8(3,7(11)12)9-6(2)10/h4-5H2,1-3H3,(H,9,10)(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0784 kcal/mol

Physical Properties
Molecular Weight: 173.212 g/mol	logS: -1.13772	SlogP: 0.7659	Reactive groups: 0

Topological Properties
Globularity: 0.19198	Sterimol/B1: 2.54849	Sterimol/B2: 2.56637	Sterimol/B3: 4.21326
Sterimol/B4: 4.86493	Sterimol/L: 12.0844

Surface and Volume Properties
Accessible surface: 375.302	Positive charged surface: 247.861	Negative charged surface: 127.441	Volume: 171.75
Hydrophobic surface: 226.82	Hydrophilic surface: 148.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02301323
NCID-ZINC01665157