MMsINC Database Search


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MMsINC code: MMs01267698

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC(O)CN(CC=C)CC=C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-3-10-16(11-4-2)12-14(17)13-18-15-8-6-5-7-9-15/h3-9,14,17H,1-2,10-13H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1471 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.12307	SlogP: 2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0606941	Sterimol/B1: 2.33931	Sterimol/B2: 3.36126	Sterimol/B3: 3.40652
Sterimol/B4: 7.72305	Sterimol/L: 16.1129

Surface and Volume Properties
Accessible surface: 529.501	Positive charged surface: 336.122	Negative charged surface: 193.379	Volume: 268.25
Hydrophobic surface: 390.583	Hydrophilic surface: 138.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01267699
ENAMINE-ZINC02638977