MMsINC Database Search


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MMsINC code: MMs02569243

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H14O3/c1-12-9-10-17-16(11-12)18(21)19(22)20(23-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.326 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.57437	SlogP: 4.65012	Reactive groups: 1

Topological Properties
Globularity: 0.0514042	Sterimol/B1: 3.05199	Sterimol/B2: 3.27735	Sterimol/B3: 4.42993
Sterimol/B4: 5.2084	Sterimol/L: 15.2798

Surface and Volume Properties
Accessible surface: 525.54	Positive charged surface: 288.789	Negative charged surface: 225.995	Volume: 287.375
Hydrophobic surface: 444.243	Hydrophilic surface: 81.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.