MMsINC Database Search


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MMsINC code: MMs02615800

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O=C1N(C(Cc2ccccc2)C(OC)=O)C(=O)CC2(C1)CCCC2

InChI:

InChI=1/C19H23NO4/c1-24-18(23)15(11-14-7-3-2-4-8-14)20-16(21)12-19(13-17(20)22)9-5-6-10-19/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3048 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.35526	SlogP: 2.48007	Reactive groups: 0

Topological Properties
Globularity: 0.125799	Sterimol/B1: 2.13994	Sterimol/B2: 3.64489	Sterimol/B3: 4.00124
Sterimol/B4: 10.7001	Sterimol/L: 13.8875

Surface and Volume Properties
Accessible surface: 546.485	Positive charged surface: 373.323	Negative charged surface: 173.162	Volume: 319.5
Hydrophobic surface: 483.625	Hydrophilic surface: 62.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.