MMsINC Database Search


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MMsINC code: MMs03033299

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CC(O)CNCCc1ccc(O)cc1)c1ccccc1CC=C

InChI:

InChI=1/C20H25NO3/c1-2-5-17-6-3-4-7-20(17)24-15-19(23)14-21-13-12-16-8-10-18(22)11-9-16/h2-4,6-11,19,21-23H,1,5,12-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2717 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -3.62524	SlogP: 2.69264	Reactive groups: 0

Topological Properties
Globularity: 0.0363227	Sterimol/B1: 2.15935	Sterimol/B2: 3.20115	Sterimol/B3: 4.40319
Sterimol/B4: 8.3257	Sterimol/L: 20.2802

Surface and Volume Properties
Accessible surface: 660.993	Positive charged surface: 431.396	Negative charged surface: 229.598	Volume: 341.75
Hydrophobic surface: 499.524	Hydrophilic surface: 161.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03033300
PUBCHEM-ZINC03647817