MMsINC Database Search


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MMsINC code: MMs02634445

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)\C=C\c1cc(OC)ccc1OC)c1c(cccc1C)C

InChI:

InChI=1/C19H20O4/c1-13-6-5-7-14(2)19(13)23-18(20)11-8-15-12-16(21-3)9-10-17(15)22-4/h5-12H,1-4H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.278 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.42646	SlogP: 3.93944	Reactive groups: 0

Topological Properties
Globularity: 0.098812	Sterimol/B1: 2.24349	Sterimol/B2: 4.98541	Sterimol/B3: 6.60311
Sterimol/B4: 7.25823	Sterimol/L: 16.6339

Surface and Volume Properties
Accessible surface: 595.349	Positive charged surface: 392.142	Negative charged surface: 203.207	Volume: 312.75
Hydrophobic surface: 557.92	Hydrophilic surface: 37.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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.