MMsINC Database Search


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MMsINC code: MMs01500596

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1ccc(cc1)CCOC(=O)c1cccc(C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1552 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.44488	SlogP: 3.10869	Reactive groups: 0

Topological Properties
Globularity: 0.0388268	Sterimol/B1: 2.49435	Sterimol/B2: 3.30875	Sterimol/B3: 4.11974
Sterimol/B4: 5.8217	Sterimol/L: 18.9583

Surface and Volume Properties
Accessible surface: 556.297	Positive charged surface: 373.126	Negative charged surface: 183.171	Volume: 284.125
Hydrophobic surface: 479.532	Hydrophilic surface: 76.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.