MMsINC Database Search


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MMsINC code: MMs02314851

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(O)c2C)C(O)=C(NC(=O)c2cc3CCC(Oc3cc2)(C)C)C1=O

InChI:

InChI=1/C22H21NO6/c1-11-15(24)6-5-14-18(25)17(21(27)28-19(11)14)23-20(26)13-4-7-16-12(10-13)8-9-22(2,3)29-16/h4-7,10,24-25H,8-9H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.511 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.34006	SlogP: 3.37979	Reactive groups: 0

Topological Properties
Globularity: 0.0338428	Sterimol/B1: 2.24132	Sterimol/B2: 3.14896	Sterimol/B3: 3.93004
Sterimol/B4: 6.34666	Sterimol/L: 20.2807

Surface and Volume Properties
Accessible surface: 639.955	Positive charged surface: 395.699	Negative charged surface: 244.256	Volume: 359.75
Hydrophobic surface: 443.881	Hydrophilic surface: 196.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.