MMsINC Database Search


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MMsINC code: MMs00057933

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O(C)c1ccc(cc1O)\C=C\C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H16O3/c1-23-20-11-7-14(12-19(20)22)6-10-18(21)17-9-8-15-4-2-3-5-16(15)13-17/h2-13,22H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.729 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.52982	SlogP: 4.4501	Reactive groups: 1

Topological Properties
Globularity: 0.00254262	Sterimol/B1: 2.18315	Sterimol/B2: 2.36478	Sterimol/B3: 2.38407
Sterimol/B4: 6.60843	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 575.152	Positive charged surface: 321.928	Negative charged surface: 241.859	Volume: 298.375
Hydrophobic surface: 482.499	Hydrophilic surface: 92.653

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.