MMsINC Database Search


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MMsINC code: MMs01880184

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1c2c(C(C)=C(CC(=O)NCc3ccc(OC)cc3OC)C1=O)c(OC)cc(c2)C

InChI:

InChI=1/C23H25NO6/c1-13-8-19(29-5)22-14(2)17(23(26)30-20(22)9-13)11-21(25)24-12-15-6-7-16(27-3)10-18(15)28-4/h6-10H,11-12H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.591 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.55844	SlogP: 3.68622	Reactive groups: 0

Topological Properties
Globularity: 0.0242085	Sterimol/B1: 2.5688	Sterimol/B2: 3.86885	Sterimol/B3: 4.13013
Sterimol/B4: 6.70624	Sterimol/L: 21.5871

Surface and Volume Properties
Accessible surface: 710.282	Positive charged surface: 523.564	Negative charged surface: 186.717	Volume: 388.375
Hydrophobic surface: 603.303	Hydrophilic surface: 106.979

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.