MMsINC Database Search


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MMsINC code: MMs02578680

Type: Neutral
Formula: C₁₈H₁₇O₃+

SMILES:

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

InChI:

InChI=1/C18H16O3/c1-3-20-18-11-17(13-5-7-14(19)8-6-13)21-16-9-4-12(2)10-15(16)18/h4-11H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8609 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.9892	SlogP: 4.79362	Reactive groups: 0

Topological Properties
Globularity: 0.0118742	Sterimol/B1: 2.40114	Sterimol/B2: 2.40156	Sterimol/B3: 2.53484
Sterimol/B4: 9.78613	Sterimol/L: 15.4734

Surface and Volume Properties
Accessible surface: 536.502	Positive charged surface: 326.329	Negative charged surface: 199.353	Volume: 278.25
Hydrophobic surface: 442.398	Hydrophilic surface: 94.104

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.