MMsINC Database Search


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MMsINC code: MMs02379016

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

O1c2c(CC(C(=O)c3ccc(OC)cc3)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C21H16O4/c1-24-15-9-6-14(7-10-15)20(22)18-12-17-16-5-3-2-4-13(16)8-11-19(17)25-21(18)23/h2-11,18H,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2223 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -6.11064	SlogP: 3.80897	Reactive groups: 0

Topological Properties
Globularity: 0.0820103	Sterimol/B1: 3.90498	Sterimol/B2: 4.43287	Sterimol/B3: 4.44146
Sterimol/B4: 5.04466	Sterimol/L: 17.9747

Surface and Volume Properties
Accessible surface: 567.931	Positive charged surface: 323.505	Negative charged surface: 234.361	Volume: 311.375
Hydrophobic surface: 485.233	Hydrophilic surface: 82.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.