MMsINC Database Search


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MMsINC code: MMs02667761

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)CCc1ccccc1O

InChI:

InChI=1/C17H18O4/c1-20-13-8-9-14(17(11-13)21-2)16(19)10-7-12-5-3-4-6-15(12)18/h3-6,8-9,11,18H,7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7454 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.13989	SlogP: 3.22487	Reactive groups: 0

Topological Properties
Globularity: 0.0642505	Sterimol/B1: 1.969	Sterimol/B2: 3.82995	Sterimol/B3: 3.95692
Sterimol/B4: 8.70823	Sterimol/L: 15.9156

Surface and Volume Properties
Accessible surface: 549.726	Positive charged surface: 387.784	Negative charged surface: 161.942	Volume: 281.875
Hydrophobic surface: 468.051	Hydrophilic surface: 81.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.