MMsINC Database Search


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MMsINC code: MMs02284122

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

Oc1cc(ccc1O)CCC(OCCc1ccccc1)=O

InChI:

InChI=1/C17H18O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,12,18-19H,7,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.888 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -2.81547	SlogP: 2.81624	Reactive groups: 1

Topological Properties
Globularity: 0.0238826	Sterimol/B1: 2.74685	Sterimol/B2: 3.75182	Sterimol/B3: 3.83001
Sterimol/B4: 3.94679	Sterimol/L: 19.476

Surface and Volume Properties
Accessible surface: 567.777	Positive charged surface: 349.73	Negative charged surface: 218.047	Volume: 279.875
Hydrophobic surface: 429.929	Hydrophilic surface: 137.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.