MMsINC Database Search


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MMsINC code: MMs02578692

Type: Neutral
Formula: C₁₉H₁₉O₃+

SMILES:

[o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1ccc(O)cc1

InChI:

InChI=1/C19H18O3/c1-3-13-5-10-17-16(11-13)19(21-4-2)12-18(22-17)14-6-8-15(20)9-7-14/h5-12H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.868 kcal/mol

Physical Properties
Molecular Weight: 295.358 g/mol	logS: -6.50442	SlogP: 5.04757	Reactive groups: 0

Topological Properties
Globularity: 0.0232444	Sterimol/B1: 2.04816	Sterimol/B2: 3.4508	Sterimol/B3: 3.7363
Sterimol/B4: 8.3047	Sterimol/L: 16.7117

Surface and Volume Properties
Accessible surface: 564.068	Positive charged surface: 356.372	Negative charged surface: 197.339	Volume: 296.125
Hydrophobic surface: 447.495	Hydrophilic surface: 116.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.