MMsINC Database Search


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MMsINC code: MMs03810248

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O1C(OCC1C(N(O)Cc1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C19H23NO3/c1-19(2)22-14-17(23-19)18(16-11-7-4-8-12-16)20(21)13-15-9-5-3-6-10-15/h3-12,17-18,21H,13-14H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.134 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.84117	SlogP: 4.1325	Reactive groups: 0

Topological Properties
Globularity: 0.12838	Sterimol/B1: 2.45326	Sterimol/B2: 2.51795	Sterimol/B3: 4.84455
Sterimol/B4: 9.61857	Sterimol/L: 14.3645

Surface and Volume Properties
Accessible surface: 568.503	Positive charged surface: 362.574	Negative charged surface: 205.928	Volume: 318.75
Hydrophobic surface: 485.645	Hydrophilic surface: 82.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.