MMsINC Database Search


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MMsINC code: MMs02496368

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)\C=C(/O)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C21H20O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h3-15,22H,1-2H3/b9-3-,10-4-,18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.588 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -4.74999	SlogP: 4.4414	Reactive groups: 1

Topological Properties
Globularity: 0.0719602	Sterimol/B1: 3.22736	Sterimol/B2: 3.56275	Sterimol/B3: 3.65768
Sterimol/B4: 9.16287	Sterimol/L: 13.8838

Surface and Volume Properties
Accessible surface: 602.951	Positive charged surface: 417.932	Negative charged surface: 185.019	Volume: 334.75
Hydrophobic surface: 556.065	Hydrophilic surface: 46.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.