MMsINC Database Search


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MMsINC code: MMs02809500

Type: Neutral
Formula: C₂₃H₂₀O₅

SMILES:

o1c2c(cc(OCC)cc2)c(C(OC2=CC(=O)CCC2)=O)c1-c1ccccc1

InChI:

InChI=1/C23H20O5/c1-2-26-17-11-12-20-19(14-17)21(22(28-20)15-7-4-3-5-8-15)23(25)27-18-10-6-9-16(24)13-18/h3-5,7-8,11-14H,2,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0142 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -6.91035	SlogP: 5.2922	Reactive groups: 1

Topological Properties
Globularity: 0.0247249	Sterimol/B1: 2.99089	Sterimol/B2: 3.17255	Sterimol/B3: 4.57672
Sterimol/B4: 9.09149	Sterimol/L: 16.6933

Surface and Volume Properties
Accessible surface: 642.79	Positive charged surface: 370.084	Negative charged surface: 267.012	Volume: 357.25
Hydrophobic surface: 534.397	Hydrophilic surface: 108.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.