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MMsINC code: MMs01195123

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-21-12-16(14-6-4-5-7-17(14)21)15(11-20(22)23)13-8-9-18(24-2)19(10-13)25-3/h4-10,12,15H,11H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.517 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.2248	SlogP: 4.1613	Reactive groups: 0

Topological Properties
Globularity: 0.272379	Sterimol/B1: 2.08998	Sterimol/B2: 3.58959	Sterimol/B3: 6.78115
Sterimol/B4: 8.38558	Sterimol/L: 14.6463

Surface and Volume Properties
Accessible surface: 599.909	Positive charged surface: 435.463	Negative charged surface: 161.649	Volume: 328.75
Hydrophobic surface: 494.29	Hydrophilic surface: 105.619

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

MMs01195124
COMGENEX-ZINC06724496