MMsINC Database Search


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MMsINC code: MMs00925480

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C21H19NO6/c1-11-14-4-5-16(23)12(2)20(14)28-21(25)15(11)8-19(24)22-9-13-3-6-17-18(7-13)27-10-26-17/h3-7,23H,8-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6006 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.687	SlogP: 3.09472	Reactive groups: 0

Topological Properties
Globularity: 0.0252783	Sterimol/B1: 2.17342	Sterimol/B2: 2.78879	Sterimol/B3: 3.93655
Sterimol/B4: 6.7586	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 633.078	Positive charged surface: 409.234	Negative charged surface: 223.845	Volume: 343.625
Hydrophobic surface: 446.642	Hydrophilic surface: 186.436

Pharmacophoric Properties
Hydrogen bond donors: 2	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.