MMsINC Database Search


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MMsINC code: MMs01958153

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1cc(ccc1)C(=O)C)c2

InChI:

InChI=1/C21H21NO6/c1-12(23)13-5-4-6-14(7-13)22-19(26)11-27-15-8-16(24)20-17(25)10-21(2,3)28-18(20)9-15/h4-9,24H,10-11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.238 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.42248	SlogP: 3.3561	Reactive groups: 0

Topological Properties
Globularity: 0.0269479	Sterimol/B1: 2.48268	Sterimol/B2: 2.75793	Sterimol/B3: 4.36232
Sterimol/B4: 7.37753	Sterimol/L: 19.4875

Surface and Volume Properties
Accessible surface: 655.51	Positive charged surface: 400.829	Negative charged surface: 254.681	Volume: 352.375
Hydrophobic surface: 446.525	Hydrophilic surface: 208.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.