MMsINC Database Search


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MMsINC code: MMs02861651

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(CC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C18H18O4/c1-21-15-10-8-13(9-11-15)16(18(20)22-2)12-17(19)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0367 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.73419	SlogP: 3.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0923778	Sterimol/B1: 2.71165	Sterimol/B2: 3.61545	Sterimol/B3: 5.1263
Sterimol/B4: 7.63596	Sterimol/L: 16.6109

Surface and Volume Properties
Accessible surface: 558.305	Positive charged surface: 379.294	Negative charged surface: 179.011	Volume: 291.875
Hydrophobic surface: 506.707	Hydrophilic surface: 51.598

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.