MMsINC Database Search


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MMsINC code: MMs02301466

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C(O)=O)/C=1CCCCC=1

InChI:

InChI=1/C17H20O4/c1-20-15-9-8-12(11-16(15)21-2)10-14(17(18)19)13-6-4-3-5-7-13/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2662 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -4.05588	SlogP: 3.6722	Reactive groups: 0

Topological Properties
Globularity: 0.140122	Sterimol/B1: 2.14986	Sterimol/B2: 2.63544	Sterimol/B3: 5.08599
Sterimol/B4: 8.79673	Sterimol/L: 12.9149

Surface and Volume Properties
Accessible surface: 518.803	Positive charged surface: 389.952	Negative charged surface: 128.851	Volume: 284
Hydrophobic surface: 406.146	Hydrophilic surface: 112.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02301467
NCID-ZINC01665299