MMsINC Database Search


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MMsINC code: MMs02475739

Type: Ionized
Formula: C₉H₁₈NO₃+

SMILES:

OC1C(O)C2[NH+](CC1O)CCCC2

InChI:

InChI=1/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/p+1/t6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.793 kcal/mol

Physical Properties
Molecular Weight: 188.247 g/mol	logS: 0.24059	SlogP: -2.4799	Reactive groups: 0

Topological Properties
Globularity: 0.161144	Sterimol/B1: 2.78221	Sterimol/B2: 3.45603	Sterimol/B3: 3.58435
Sterimol/B4: 4.90853	Sterimol/L: 10.2557

Surface and Volume Properties
Accessible surface: 366.266	Positive charged surface: 302.615	Negative charged surface: 63.6507	Volume: 184.5
Hydrophobic surface: 233.622	Hydrophilic surface: 132.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02475738
NCID-ZINC05566890