MMsINC Database Search


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MMsINC code: MMs02414413

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCCCC

InChI:

InChI=1/C10H17NO3/c1-2-3-4-5-7-6-8(12)11-9(7)10(13)14/h7,9H,2-6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7064 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -2.51458	SlogP: -0.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0714755	Sterimol/B1: 3.14722	Sterimol/B2: 3.43486	Sterimol/B3: 4.3599
Sterimol/B4: 4.61746	Sterimol/L: 13.2736

Surface and Volume Properties
Accessible surface: 421.733	Positive charged surface: 279.859	Negative charged surface: 141.874	Volume: 196
Hydrophobic surface: 240.086	Hydrophilic surface: 181.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02414412
NCID-ZINC04897379