MMsINC Database Search


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MMsINC code: MMs02469752

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1C(=O)C(=CC1C\C(=C\COc1cc2OC(=O)C=Cc2cc1)\C)C

InChI:

InChI=1/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4799 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.6193	SlogP: 3.2057	Reactive groups: 0

Topological Properties
Globularity: 0.0690067	Sterimol/B1: 2.19513	Sterimol/B2: 3.65265	Sterimol/B3: 3.76898
Sterimol/B4: 8.65353	Sterimol/L: 16.5604

Surface and Volume Properties
Accessible surface: 588.117	Positive charged surface: 332.889	Negative charged surface: 255.228	Volume: 308.625
Hydrophobic surface: 427.596	Hydrophilic surface: 160.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.