MMsINC Database Search


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MMsINC code: MMs00829639

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(=O)C=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.332 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.47675	SlogP: 4.4646	Reactive groups: 1

Topological Properties
Globularity: 0.00217679	Sterimol/B1: 2.37459	Sterimol/B2: 2.37551	Sterimol/B3: 3.886
Sterimol/B4: 5.04508	Sterimol/L: 18.4357

Surface and Volume Properties
Accessible surface: 534.117	Positive charged surface: 301.648	Negative charged surface: 221.397	Volume: 288.125
Hydrophobic surface: 489.042	Hydrophilic surface: 45.075

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.