MMsINC Database Search


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MMsINC code: MMs00521953

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1C2=C(C(CC1=O)c1ccc(cc1)CC)C(Oc1c2cccc1)=O

InChI:

InChI=1/C20H16O4/c1-2-12-7-9-13(10-8-12)15-11-17(21)24-19-14-5-3-4-6-16(14)23-20(22)18(15)19/h3-10,15H,2,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3954 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -6.29835	SlogP: 3.60977	Reactive groups: 0

Topological Properties
Globularity: 0.0762728	Sterimol/B1: 2.57725	Sterimol/B2: 4.25317	Sterimol/B3: 4.75561
Sterimol/B4: 6.45132	Sterimol/L: 16.444

Surface and Volume Properties
Accessible surface: 538.594	Positive charged surface: 316.808	Negative charged surface: 221.785	Volume: 298.75
Hydrophobic surface: 416.795	Hydrophilic surface: 121.799

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