MMsINC Database Search


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MMsINC code: MMs02847147

Type: Neutral
Formula: C₁₂H₁₉NO₃

SMILES:

O(CC)c1c(OC)cc(cc1OC)CCN

InChI:

InChI=1/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3855 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -1.58962	SlogP: 1.60367	Reactive groups: 0

Topological Properties
Globularity: 0.0510739	Sterimol/B1: 2.37961	Sterimol/B2: 3.03514	Sterimol/B3: 5.83179
Sterimol/B4: 6.02402	Sterimol/L: 14.326

Surface and Volume Properties
Accessible surface: 487.123	Positive charged surface: 409.961	Negative charged surface: 77.1625	Volume: 232.5
Hydrophobic surface: 381.112	Hydrophilic surface: 106.011

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

MMs02847148
PUBCHEM-ZINC02007526