MMsINC Database Search


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MMsINC code: MMs02818695

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O1c2c(COC1(C)C)c(cnc2C)CCO

InChI:

InChI=1/C12H17NO3/c1-8-11-10(7-15-12(2,3)16-11)9(4-5-14)6-13-8/h6,14H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.23 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.29842	SlogP: 1.83629	Reactive groups: 0

Topological Properties
Globularity: 0.129167	Sterimol/B1: 2.29807	Sterimol/B2: 3.10392	Sterimol/B3: 3.4312
Sterimol/B4: 7.25437	Sterimol/L: 11.9653

Surface and Volume Properties
Accessible surface: 434.349	Positive charged surface: 315.027	Negative charged surface: 119.322	Volume: 218.75
Hydrophobic surface: 307.802	Hydrophilic surface: 126.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.