MMsINC Database Search


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MMsINC code: MMs01790810

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cc(O)c(c2)-c2ccccc2)C(=CC1=O)CNc1ccc(OC)cc1OC

InChI:

InChI=1/C24H21NO5/c1-28-17-8-9-20(23(11-17)29-2)25-14-16-10-24(27)30-22-13-18(21(26)12-19(16)22)15-6-4-3-5-7-15/h3-13,25-26H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.971 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.53658	SlogP: 4.4909	Reactive groups: 0

Topological Properties
Globularity: 0.118016	Sterimol/B1: 2.19186	Sterimol/B2: 2.62358	Sterimol/B3: 7.46461
Sterimol/B4: 8.94452	Sterimol/L: 19.4107

Surface and Volume Properties
Accessible surface: 690.798	Positive charged surface: 454.62	Negative charged surface: 231.957	Volume: 379.5
Hydrophobic surface: 556.434	Hydrophilic surface: 134.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.