MMsINC Database Search


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MMsINC code: MMs00617979

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O(C(=O)c1ccccc1)c1c2c(cccc2)c(O)cc1CC(=O)C

InChI:

InChI=1/C20H16O4/c1-13(21)11-15-12-18(22)16-9-5-6-10-17(16)19(15)24-20(23)14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.38861	SlogP: 3.89607	Reactive groups: 1

Topological Properties
Globularity: 0.107587	Sterimol/B1: 2.26164	Sterimol/B2: 2.85379	Sterimol/B3: 4.59261
Sterimol/B4: 9.92745	Sterimol/L: 14.5653

Surface and Volume Properties
Accessible surface: 556.2	Positive charged surface: 303.859	Negative charged surface: 244.965	Volume: 306.5
Hydrophobic surface: 462.414	Hydrophilic surface: 93.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.