MMsINC Database Search


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MMsINC code: MMs02195699

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O(C(=O)c1c(c2c(cc1C(OC)=O)cccc2)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8557 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -6.4526	SlogP: 4.08	Reactive groups: 0

Topological Properties
Globularity: 0.0757663	Sterimol/B1: 3.22113	Sterimol/B2: 3.49129	Sterimol/B3: 5.53545
Sterimol/B4: 7.6034	Sterimol/L: 14.6338

Surface and Volume Properties
Accessible surface: 555.37	Positive charged surface: 361.936	Negative charged surface: 181.225	Volume: 307.25
Hydrophobic surface: 502.856	Hydrophilic surface: 52.514

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.