MMsINC Database Search


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MMsINC code: MMs01318061

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1C)C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H18O4/c1-12-4-9-16(13(2)10-12)18(20)22-11-14-5-7-15(8-6-14)17(19)21-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4891 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.86408	SlogP: 3.71344	Reactive groups: 0

Topological Properties
Globularity: 0.0416839	Sterimol/B1: 2.32177	Sterimol/B2: 3.45951	Sterimol/B3: 3.89389
Sterimol/B4: 6.80363	Sterimol/L: 18.2667

Surface and Volume Properties
Accessible surface: 575.03	Positive charged surface: 374.156	Negative charged surface: 200.874	Volume: 295.875
Hydrophobic surface: 504.146	Hydrophilic surface: 70.884

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.