MMsINC Database Search


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MMsINC code: MMs01958371

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(C)c1c2c(-c3nccc4c5cc(OC(C(=O)C)C)ccc5n(c34)C2=O)ccc1OC

InChI:

InChI=1/C24H20N2O5/c1-12(27)13(2)31-14-5-7-18-17(11-14)15-9-10-25-21-16-6-8-19(29-3)23(30-4)20(16)24(28)26(18)22(15)21/h5-11,13H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.217 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -5.87928	SlogP: 4.2319	Reactive groups: 0

Topological Properties
Globularity: 0.0229459	Sterimol/B1: 2.22222	Sterimol/B2: 4.59666	Sterimol/B3: 4.90114
Sterimol/B4: 7.94602	Sterimol/L: 20.2282

Surface and Volume Properties
Accessible surface: 659.588	Positive charged surface: 435.29	Negative charged surface: 208.847	Volume: 381.75
Hydrophobic surface: 546.048	Hydrophilic surface: 113.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.