MMsINC Database Search


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MMsINC code: MMs02323319

Type: Neutral
Formula: C₁₁H₁₈NO₃+

SMILES:

Oc1cc(ccc1O)C(O)C[N+](C)(C)C

InChI:

InChI=1/C11H17NO3/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6,11,15H,7H2,1-3H3,(H-,13,14)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9326 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -0.19951	SlogP: 0.9329	Reactive groups: 0

Topological Properties
Globularity: 0.099176	Sterimol/B1: 2.62435	Sterimol/B2: 2.85074	Sterimol/B3: 4.14125
Sterimol/B4: 4.90962	Sterimol/L: 12.975

Surface and Volume Properties
Accessible surface: 423.281	Positive charged surface: 324.816	Negative charged surface: 98.4651	Volume: 212.25
Hydrophobic surface: 246.277	Hydrophilic surface: 177.004

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

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.