MMsINC Database Search


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MMsINC code: MMs02180706

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNc1cc(O)ccc1

InChI:

InChI=1/C16H19NO3/c1-19-15-7-6-12(10-16(15)20-2)8-9-17-13-4-3-5-14(18)11-13/h3-7,10-11,17-18H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2696 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.74952	SlogP: 3.06397	Reactive groups: 0

Topological Properties
Globularity: 0.0866739	Sterimol/B1: 2.16965	Sterimol/B2: 3.77202	Sterimol/B3: 4.49144
Sterimol/B4: 7.28188	Sterimol/L: 17.124

Surface and Volume Properties
Accessible surface: 547.375	Positive charged surface: 398.8	Negative charged surface: 148.575	Volume: 274.875
Hydrophobic surface: 460.055	Hydrophilic surface: 87.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.