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MMsINC code: MMs03859938

Type: Neutral
Formula: C₁₀H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4687 kcal/mol

Physical Properties
Molecular Weight: 231.248 g/mol	logS: -0.7646	SlogP: 0.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0741825	Sterimol/B1: 2.35576	Sterimol/B2: 2.42558	Sterimol/B3: 4.08062
Sterimol/B4: 5.29881	Sterimol/L: 15.4413

Surface and Volume Properties
Accessible surface: 451.986	Positive charged surface: 296.771	Negative charged surface: 155.215	Volume: 216.25
Hydrophobic surface: 206.206	Hydrophilic surface: 245.78

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03859939
PUBCHEM-ZINC06791227