MMsINC Database Search


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MMsINC code: MMs03276116

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O=C1c2c(cccc2)C(=O)C1(C(C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C20H18O4/c1-3-24-19(23)13(2)20(14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)18(20)22/h4-13H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.328 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.5411	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.139725	Sterimol/B1: 2.52116	Sterimol/B2: 3.86359	Sterimol/B3: 4.45034
Sterimol/B4: 8.78863	Sterimol/L: 14.9692

Surface and Volume Properties
Accessible surface: 551.552	Positive charged surface: 310.463	Negative charged surface: 241.089	Volume: 307.625
Hydrophobic surface: 450.775	Hydrophilic surface: 100.777

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.