MMsINC Database Search


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MMsINC code: MMs03253008

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C(NC1CCCC1)CCCC(=O)[O-]

InChI:

InChI=1/C10H17NO3/c12-9(6-3-7-10(13)14)11-8-4-1-2-5-8/h8H,1-7H2,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.0609 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -0.94093	SlogP: -0.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0497003	Sterimol/B1: 2.58902	Sterimol/B2: 2.64036	Sterimol/B3: 3.31305
Sterimol/B4: 4.3313	Sterimol/L: 15.0323

Surface and Volume Properties
Accessible surface: 434.894	Positive charged surface: 300.681	Negative charged surface: 134.213	Volume: 197.625
Hydrophobic surface: 289.772	Hydrophilic surface: 145.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03253007
PUBCHEM-ZINC05382479