MMsINC Database Search


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MMsINC code: MMs02303288

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CCNC(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H21NO2/c1-20-13-12-18-16(14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4336 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -2.83338	SlogP: 2.8883	Reactive groups: 0

Topological Properties
Globularity: 0.112508	Sterimol/B1: 3.51311	Sterimol/B2: 4.08634	Sterimol/B3: 4.41541
Sterimol/B4: 6.24126	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 522.447	Positive charged surface: 374.67	Negative charged surface: 147.777	Volume: 284.625
Hydrophobic surface: 483.551	Hydrophilic surface: 38.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02303289
NCID-ZINC01667126