MMsINC Database Search


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MMsINC code: MMs02309491

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C(=O)C)c1c2c(ccc(c2)CC)c(OC(=O)C)c2c1cccc2

InChI:

InChI=1/C20H18O4/c1-4-14-9-10-17-18(11-14)20(24-13(3)22)16-8-6-5-7-15(16)19(17)23-12(2)21/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.181 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.83682	SlogP: 4.40597	Reactive groups: 0

Topological Properties
Globularity: 0.0463519	Sterimol/B1: 2.46491	Sterimol/B2: 3.21487	Sterimol/B3: 3.96537
Sterimol/B4: 8.50342	Sterimol/L: 13.7894

Surface and Volume Properties
Accessible surface: 570.323	Positive charged surface: 314.881	Negative charged surface: 242.118	Volume: 312.25
Hydrophobic surface: 484.403	Hydrophilic surface: 85.92

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.