MMsINC Database Search


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MMsINC code: MMs03353857

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)\C=C\C=C\C

InChI:

InChI=1/C20H16O4/c1-2-3-4-9-18(21)23-13-15-12-19(22)24-17-11-10-14-7-5-6-8-16(14)20(15)17/h2-12H,13H2,1H3/b3-2+,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2764 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -7.02599	SlogP: 3.8177	Reactive groups: 0

Topological Properties
Globularity: 0.0129526	Sterimol/B1: 2.47119	Sterimol/B2: 3.0207	Sterimol/B3: 5.21063
Sterimol/B4: 6.57852	Sterimol/L: 18.3893

Surface and Volume Properties
Accessible surface: 582.161	Positive charged surface: 302.654	Negative charged surface: 270.931	Volume: 307
Hydrophobic surface: 460.401	Hydrophilic surface: 121.76

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.