MMsINC Database Search


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MMsINC code: MMs02476162

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O1CN(COCC1COc1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C19H23NO3/c1-16-7-5-6-10-19(16)22-13-18-12-21-14-20(15-23-18)11-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5508 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.10664	SlogP: 3.47282	Reactive groups: 0

Topological Properties
Globularity: 0.0653282	Sterimol/B1: 2.43023	Sterimol/B2: 3.61154	Sterimol/B3: 4.15695
Sterimol/B4: 7.03188	Sterimol/L: 17.5754

Surface and Volume Properties
Accessible surface: 589.905	Positive charged surface: 396.519	Negative charged surface: 193.386	Volume: 318.875
Hydrophobic surface: 543.869	Hydrophilic surface: 46.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.