MMsINC Database Search


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MMsINC code: MMs00821933

Type: Neutral
Formula: C₂₀H₁₂O₄

SMILES:

O(C(=O)C)c1c2c(cc3c1cccc3)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H12O4/c1-11(21)24-20-13-7-3-2-6-12(13)10-16-17(20)19(23)15-9-5-4-8-14(15)18(16)22/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6767 kcal/mol

Physical Properties
Molecular Weight: 316.312 g/mol	logS: -6.1164	SlogP: 3.5405	Reactive groups: 0

Topological Properties
Globularity: 0.0216529	Sterimol/B1: 2.01257	Sterimol/B2: 2.99722	Sterimol/B3: 3.09076
Sterimol/B4: 9.20962	Sterimol/L: 14.7582

Surface and Volume Properties
Accessible surface: 520.534	Positive charged surface: 263.838	Negative charged surface: 247.292	Volume: 290.25
Hydrophobic surface: 430.63	Hydrophilic surface: 89.904

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.