MMsINC Database Search


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MMsINC code: MMs01500924

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C23H21NO5/c1-12-20(14(3)25)13(2)24-22(12)23(27)28-11-16-10-19(26)29-18-9-8-15-6-4-5-7-17(15)21(16)18/h4-10,14,24-25H,11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.866 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.00277	SlogP: 4.09294	Reactive groups: 0

Topological Properties
Globularity: 0.0231526	Sterimol/B1: 2.59602	Sterimol/B2: 2.82396	Sterimol/B3: 3.55418
Sterimol/B4: 8.81602	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 649.474	Positive charged surface: 367.987	Negative charged surface: 272.543	Volume: 367.375
Hydrophobic surface: 460.677	Hydrophilic surface: 188.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.