MMsINC Database Search


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MMsINC code: MMs00849391

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

o1cccc1Cn1c2c(cc(OCC)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C19H21NO4/c1-4-22-14-8-9-17-16(11-14)18(19(21)23-5-2)13(3)20(17)12-15-7-6-10-24-15/h6-11H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4266 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.48818	SlogP: 4.43282	Reactive groups: 0

Topological Properties
Globularity: 0.145442	Sterimol/B1: 3.85575	Sterimol/B2: 4.48109	Sterimol/B3: 6.81741
Sterimol/B4: 6.835	Sterimol/L: 14.2797

Surface and Volume Properties
Accessible surface: 618.079	Positive charged surface: 371.202	Negative charged surface: 241.187	Volume: 325.875
Hydrophobic surface: 508.933	Hydrophilic surface: 109.146

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

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.