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MMsINC code: MMs02283505

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

O(CC)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.42536 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -1.7224	SlogP: 1.2318	Reactive groups: 0

Topological Properties
Globularity: 0.109869	Sterimol/B1: 2.97794	Sterimol/B2: 3.28628	Sterimol/B3: 3.78581
Sterimol/B4: 6.4853	Sterimol/L: 13.1256

Surface and Volume Properties
Accessible surface: 440.393	Positive charged surface: 299.704	Negative charged surface: 140.689	Volume: 201.5
Hydrophobic surface: 238.027	Hydrophilic surface: 202.366

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

MMs02283506
NCID-ZINC01641504