MMsINC Database Search


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MMsINC code: MMs03251174

Type: Neutral
Formula: C₉H₁₄NO₃+

SMILES:

Oc1c(CO)c(c[n+](C)c1C)CO

InChI:

InChI=1/C9H13NO3/c1-6-9(13)8(5-12)7(4-11)3-10(6)2/h3,11-12H,4-5H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1565 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: 0.51016	SlogP: 0.40172	Reactive groups: 0

Topological Properties
Globularity: 0.060499	Sterimol/B1: 2.49487	Sterimol/B2: 2.86986	Sterimol/B3: 3.2424
Sterimol/B4: 5.86402	Sterimol/L: 9.73874

Surface and Volume Properties
Accessible surface: 378.491	Positive charged surface: 308.58	Negative charged surface: 69.9105	Volume: 177.75
Hydrophobic surface: 189.704	Hydrophilic surface: 188.787

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

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Ions/Tautomers related molecules: no related molecules available.