MMsINC Database Search


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MMsINC code: MMs00592000

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C(=O)C=C(C)C)c1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C19H18O4/c1-14(2)12-18(20)23-17-10-8-16(9-11-17)19(21)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2306 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.0377	SlogP: 4.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0450064	Sterimol/B1: 2.43803	Sterimol/B2: 2.85018	Sterimol/B3: 4.80677
Sterimol/B4: 6.30481	Sterimol/L: 18.9189

Surface and Volume Properties
Accessible surface: 611.362	Positive charged surface: 354.693	Negative charged surface: 256.669	Volume: 307.875
Hydrophobic surface: 535.744	Hydrophilic surface: 75.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.