MMsINC Database Search


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MMsINC code: MMs00856172

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H20O5/c1-12-16-9-10-18(25-14(3)20(22)23)13(2)19(16)26-21(24)17(12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3875 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.73471	SlogP: 2.44739	Reactive groups: 0

Topological Properties
Globularity: 0.0941224	Sterimol/B1: 2.11978	Sterimol/B2: 3.16976	Sterimol/B3: 5.35285
Sterimol/B4: 7.21618	Sterimol/L: 16.4226

Surface and Volume Properties
Accessible surface: 602.938	Positive charged surface: 332.012	Negative charged surface: 270.926	Volume: 336.625
Hydrophobic surface: 458.38	Hydrophilic surface: 144.558

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:

MMs00856171
CHEMDIV-ZINC00637118