MMsINC Database Search


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MMsINC code: MMs01521751

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C20H18O5/c1-3-18(21)13-4-6-15(7-5-13)25-20(22)10-14-12-24-19-11-16(23-2)8-9-17(14)19/h4-9,11-12H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0743 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.57016	SlogP: 4.18217	Reactive groups: 0

Topological Properties
Globularity: 0.0557487	Sterimol/B1: 2.95888	Sterimol/B2: 3.47126	Sterimol/B3: 4.63397
Sterimol/B4: 7.14553	Sterimol/L: 18.2515

Surface and Volume Properties
Accessible surface: 617.145	Positive charged surface: 384.589	Negative charged surface: 229.1	Volume: 323
Hydrophobic surface: 513.639	Hydrophilic surface: 103.506

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.