MMsINC Database Search


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MMsINC code: MMs01742800

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

Oc1cc2c(n(CC(O)c3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H21NO4/c1-3-25-20(24)19-13(2)21(17-10-9-15(22)11-16(17)19)12-18(23)14-7-5-4-6-8-14/h4-11,18,22-23H,3,12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4324 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.79453	SlogP: 3.92752	Reactive groups: 0

Topological Properties
Globularity: 0.0565528	Sterimol/B1: 2.20461	Sterimol/B2: 2.22433	Sterimol/B3: 5.03403
Sterimol/B4: 9.13923	Sterimol/L: 16.8686

Surface and Volume Properties
Accessible surface: 607.682	Positive charged surface: 351.975	Negative charged surface: 251.026	Volume: 332.625
Hydrophobic surface: 468.42	Hydrophilic surface: 139.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.