MMsINC Database Search


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MMsINC code: MMs02352393

Type: Ionized
Formula: C₂₀H₁₇O₄-

SMILES:

O(C)c1cc2c(c3CCC4(C(c3cc2)=C(CC4=O)C(=O)[O-])C)cc1

InChI:

InChI=1/C20H18O4/c1-20-8-7-14-13-6-4-12(24-2)9-11(13)3-5-15(14)18(20)16(19(22)23)10-17(20)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,23)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5078 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -5.08744	SlogP: 2.27717	Reactive groups: 0

Topological Properties
Globularity: 0.0628147	Sterimol/B1: 2.12882	Sterimol/B2: 2.9737	Sterimol/B3: 5.48731
Sterimol/B4: 6.77214	Sterimol/L: 15.8433

Surface and Volume Properties
Accessible surface: 536.253	Positive charged surface: 319.345	Negative charged surface: 206.889	Volume: 304.125
Hydrophobic surface: 393.993	Hydrophilic surface: 142.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02352392
NCID-ZINC01729290