MMsINC Database Search


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MMsINC code: MMs02578699

Type: Neutral
Formula: C₁₉H₁₉O₄+

SMILES:

[o+]1c2c(ccc(c2)C)c(OCC)cc1-c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H18O4/c1-4-22-17-11-16(13-6-8-15(20)19(10-13)21-3)23-18-9-12(2)5-7-14(17)18/h5-11H,4H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.814 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -6.03958	SlogP: 4.80222	Reactive groups: 0

Topological Properties
Globularity: 0.0147838	Sterimol/B1: 2.38152	Sterimol/B2: 2.47099	Sterimol/B3: 2.53489
Sterimol/B4: 10.7713	Sterimol/L: 13.7387

Surface and Volume Properties
Accessible surface: 589.005	Positive charged surface: 390.556	Negative charged surface: 186.788	Volume: 302.375
Hydrophobic surface: 488.158	Hydrophilic surface: 100.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.