MMsINC Database Search


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MMsINC code: MMs03549007

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)c1ccc(cc1)CC)C)=O)cccc2

InChI:

InChI=1/C22H20O4/c1-3-15-8-10-16(11-9-15)21(24)14(2)26-22(25)19-12-17-6-4-5-7-18(17)13-20(19)23/h4-14,23H,3H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4107 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.69814	SlogP: 4.53597	Reactive groups: 0

Topological Properties
Globularity: 0.0431886	Sterimol/B1: 2.10432	Sterimol/B2: 4.75743	Sterimol/B3: 4.81429
Sterimol/B4: 6.08044	Sterimol/L: 20.1377

Surface and Volume Properties
Accessible surface: 629.691	Positive charged surface: 356.23	Negative charged surface: 262.322	Volume: 341.125
Hydrophobic surface: 487.862	Hydrophilic surface: 141.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.