MMsINC Database Search


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MMsINC code: MMs01957769

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2cc(ccc2)C(=O)C)C1=O

InChI:

InChI=1/C24H21NO5/c1-13-12-29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)7-8-23(27)25-17-6-4-5-16(9-17)15(3)26/h4-6,9-12H,7-8H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.794 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.78933	SlogP: 5.05522	Reactive groups: 0

Topological Properties
Globularity: 0.0365205	Sterimol/B1: 2.24945	Sterimol/B2: 3.01151	Sterimol/B3: 4.3891
Sterimol/B4: 6.95789	Sterimol/L: 21.4536

Surface and Volume Properties
Accessible surface: 676.687	Positive charged surface: 371.208	Negative charged surface: 299.902	Volume: 379.125
Hydrophobic surface: 527.06	Hydrophilic surface: 149.627

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.