MMsINC Database Search


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MMsINC code: MMs00936876

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2c(C(C)=C(CC(=O)NCc3cc(OC)ccc3)C1=O)c(OC)cc(OC)c2

InChI:

InChI=1/C22H23NO6/c1-13-17(11-20(24)23-12-14-6-5-7-15(8-14)26-2)22(25)29-19-10-16(27-3)9-18(28-4)21(13)19/h5-10H,11-12H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.573 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -5.08452	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0249066	Sterimol/B1: 2.6252	Sterimol/B2: 4.04646	Sterimol/B3: 4.11627
Sterimol/B4: 6.44101	Sterimol/L: 21.2807

Surface and Volume Properties
Accessible surface: 671.642	Positive charged surface: 493.516	Negative charged surface: 178.126	Volume: 374.875
Hydrophobic surface: 556.234	Hydrophilic surface: 115.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.