MMsINC Database Search


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MMsINC code: MMs02560515

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(OCC(=O)Nc2ccccc2OC)=C1c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.322 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -7.06767	SlogP: 4.50424	Reactive groups: 1

Topological Properties
Globularity: 0.0594919	Sterimol/B1: 2.31171	Sterimol/B2: 4.4911	Sterimol/B3: 4.77724
Sterimol/B4: 10.0078	Sterimol/L: 18.85

Surface and Volume Properties
Accessible surface: 707.151	Positive charged surface: 440.884	Negative charged surface: 266.267	Volume: 390.875
Hydrophobic surface: 624.402	Hydrophilic surface: 82.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.