MMsINC Database Search


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MMsINC code: MMs01489935

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1cc(OCc2c(noc2C)C)ccc1

InChI:

InChI=1/C24H21NO6/c1-14-7-8-20-18(11-23(26)30-22(20)9-14)12-29-24(27)17-5-4-6-19(10-17)28-13-21-15(2)25-31-16(21)3/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.575 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.52199	SlogP: 4.60466	Reactive groups: 0

Topological Properties
Globularity: 0.0389779	Sterimol/B1: 2.91351	Sterimol/B2: 4.60213	Sterimol/B3: 4.61313
Sterimol/B4: 7.14104	Sterimol/L: 21.9333

Surface and Volume Properties
Accessible surface: 722.994	Positive charged surface: 383.226	Negative charged surface: 339.768	Volume: 391.375
Hydrophobic surface: 581.077	Hydrophilic surface: 141.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.