MMsINC Database Search


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MMsINC code: MMs02614675

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4722 kcal/mol

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

Topological Properties
Globularity: 0.135022	Sterimol/B1: 2.11464	Sterimol/B2: 3.75203	Sterimol/B3: 3.91367
Sterimol/B4: 10.8022	Sterimol/L: 13.544

Surface and Volume Properties
Accessible surface: 547.608	Positive charged surface: 375.212	Negative charged surface: 172.397	Volume: 319.125
Hydrophobic surface: 486.072	Hydrophilic surface: 61.536

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.