MMsINC Database Search


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MMsINC code: MMs00868111

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(OCC=C)=O)cc2

InChI:

InChI=1/C21H18O6/c1-4-9-24-21(23)26-15-7-8-16-18(11-15)25-12-19(20(16)22)27-17-10-13(2)5-6-14(17)3/h4-8,10-12H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.068 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.85413	SlogP: 4.50034	Reactive groups: 1

Topological Properties
Globularity: 0.0473943	Sterimol/B1: 2.28908	Sterimol/B2: 2.64001	Sterimol/B3: 5.10517
Sterimol/B4: 7.91248	Sterimol/L: 19.8527

Surface and Volume Properties
Accessible surface: 649.4	Positive charged surface: 362.425	Negative charged surface: 286.975	Volume: 340.125
Hydrophobic surface: 494.377	Hydrophilic surface: 155.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.