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MMsINC code: MMs02276113

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

OC(=O)C(N)C(CCCC)CC(O)=O

InChI:

InChI=1/C9H17NO4/c1-2-3-4-6(5-7(11)12)8(10)9(13)14/h6,8H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0403 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -1.1047	SlogP: 0.6794	Reactive groups: 0

Topological Properties
Globularity: 0.152282	Sterimol/B1: 2.6588	Sterimol/B2: 3.23211	Sterimol/B3: 4.30452
Sterimol/B4: 4.57246	Sterimol/L: 13.0881

Surface and Volume Properties
Accessible surface: 402.102	Positive charged surface: 267.765	Negative charged surface: 134.336	Volume: 193.5
Hydrophobic surface: 174.228	Hydrophilic surface: 227.874

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

MMs02276114
NCID-ZINC01631051