MMsINC Database Search


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MMsINC code: MMs02064193

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2c(cc(OCC)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1704 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -6.6848	SlogP: 4.30791	Reactive groups: 0

Topological Properties
Globularity: 0.062219	Sterimol/B1: 2.0228	Sterimol/B2: 3.26818	Sterimol/B3: 4.05702
Sterimol/B4: 11.3109	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 571.008	Positive charged surface: 337.195	Negative charged surface: 228.654	Volume: 306.625
Hydrophobic surface: 472.881	Hydrophilic surface: 98.127

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.