MMsINC Database Search


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MMsINC code: MMs03207301

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OCCN(C(=O)C\C(=C\c1ccccc1)\C)CCO

InChI:

InChI=1/C15H21NO3/c1-13(11-14-5-3-2-4-6-14)12-15(19)16(7-9-17)8-10-18/h2-6,11,17-18H,7-10,12H2,1H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0049 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.05153	SlogP: 1.2932	Reactive groups: 0

Topological Properties
Globularity: 0.146969	Sterimol/B1: 2.01287	Sterimol/B2: 3.48918	Sterimol/B3: 3.7877
Sterimol/B4: 8.82246	Sterimol/L: 13.471

Surface and Volume Properties
Accessible surface: 491.576	Positive charged surface: 354.284	Negative charged surface: 137.292	Volume: 270.75
Hydrophobic surface: 394.702	Hydrophilic surface: 96.874

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.