MMsINC Database Search


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MMsINC code: MMs01307033

Type: Tautomer
Formula: C₂₀H₂₅NO₃

SMILES:

O1CCN(CC1)CC(O)COC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO3/c22-19(15-21-11-13-23-14-12-21)16-24-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,22H,11-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.48 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -3.25581	SlogP: 2.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0902495	Sterimol/B1: 2.41276	Sterimol/B2: 3.41431	Sterimol/B3: 4.41607
Sterimol/B4: 9.20162	Sterimol/L: 15.7012

Surface and Volume Properties
Accessible surface: 620.123	Positive charged surface: 436.829	Negative charged surface: 183.294	Volume: 335.75
Hydrophobic surface: 570.375	Hydrophilic surface: 49.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01307032
ENAMINE-ZINC03209211