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MMsINC code: MMs01528837

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC(=O)N1Cc2c(CC1C(O)=O)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H21NO4/c1-13-7-14(2)9-17(8-13)25-12-19(22)21-11-16-6-4-3-5-15(16)10-18(21)20(23)24/h3-9,18H,10-12H2,1-2H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.638 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.39729	SlogP: 2.98671	Reactive groups: 0

Topological Properties
Globularity: 0.0432394	Sterimol/B1: 2.52813	Sterimol/B2: 3.36155	Sterimol/B3: 3.41539
Sterimol/B4: 8.80223	Sterimol/L: 16.4157

Surface and Volume Properties
Accessible surface: 608.808	Positive charged surface: 370.129	Negative charged surface: 238.679	Volume: 327.5
Hydrophobic surface: 496.813	Hydrophilic surface: 111.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01528838
ENAMINE-ZINC03887672