MMsINC Database Search


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MMsINC code: MMs01738374

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2c(cc(cc2)C)C(=CC1=O)c1oc2c(c1)cccc2OCC

InChI:

InChI=1/C20H16O4/c1-3-22-17-6-4-5-13-10-18(24-20(13)17)15-11-19(21)23-16-8-7-12(2)9-14(15)16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2432 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -6.99825	SlogP: 4.30791	Reactive groups: 0

Topological Properties
Globularity: 0.138121	Sterimol/B1: 2.49249	Sterimol/B2: 2.88426	Sterimol/B3: 5.87942
Sterimol/B4: 7.53989	Sterimol/L: 14.4712

Surface and Volume Properties
Accessible surface: 579.509	Positive charged surface: 338.02	Negative charged surface: 235.622	Volume: 304.375
Hydrophobic surface: 475.432	Hydrophilic surface: 104.077

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.