MMsINC Database Search


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MMsINC code: MMs02182912

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

Oc1c2c(cc3c1ccc(c3)CC)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C20H14O4/c1-2-10-6-7-12-11(8-10)9-14-17(19(12)23)20(24)16-13(18(14)22)4-3-5-15(16)21/h3-9,21,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6892 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -6.02812	SlogP: 3.58877	Reactive groups: 0

Topological Properties
Globularity: 0.0163897	Sterimol/B1: 2.05884	Sterimol/B2: 3.41251	Sterimol/B3: 3.79435
Sterimol/B4: 5.47871	Sterimol/L: 16.8315

Surface and Volume Properties
Accessible surface: 529.686	Positive charged surface: 306.917	Negative charged surface: 211.395	Volume: 293.125
Hydrophobic surface: 366.765	Hydrophilic surface: 162.921

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.