MMsINC Database Search


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MMsINC code: MMs01499152

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C23H21NO6/c1-14-9-19(20(26)12-28-23(27)17-4-6-18(25)7-5-17)15(2)24(14)11-16-3-8-21-22(10-16)30-13-29-21/h3-10,25H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.637 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -4.19092	SlogP: 3.89364	Reactive groups: 0

Topological Properties
Globularity: 0.067586	Sterimol/B1: 2.42801	Sterimol/B2: 4.03904	Sterimol/B3: 5.63205
Sterimol/B4: 7.89684	Sterimol/L: 21.3808

Surface and Volume Properties
Accessible surface: 679.985	Positive charged surface: 411.39	Negative charged surface: 268.595	Volume: 379.75
Hydrophobic surface: 491.007	Hydrophilic surface: 188.978

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.