MMsINC Database Search


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MMsINC code: MMs01853803

Type: Neutral
Formula: C₂₄H₁₇NO₅

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)Nc3ccc(cc3)C(OC)=O)C1=O)cccc2

InChI:

InChI=1/C24H17NO5/c1-29-23(27)15-9-11-19(12-10-15)25-22(26)18-7-4-6-16(13-18)20-14-17-5-2-3-8-21(17)30-24(20)28/h2-14H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.852 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -6.90021	SlogP: 4.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0289845	Sterimol/B1: 2.73205	Sterimol/B2: 3.94399	Sterimol/B3: 4.11645
Sterimol/B4: 7.27674	Sterimol/L: 22.4719

Surface and Volume Properties
Accessible surface: 673.539	Positive charged surface: 388.567	Negative charged surface: 284.971	Volume: 368.75
Hydrophobic surface: 541.951	Hydrophilic surface: 131.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.