MMsINC Database Search


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MMsINC code: MMs02578691

Type: Neutral
Formula: C₂₁H₂₃O₄+

SMILES:

[o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1cc(OCC)c(O)cc1

InChI:

InChI=1/C21H22O4/c1-4-14-7-10-18-16(11-14)20(23-5-2)13-19(25-18)15-8-9-17(22)21(12-15)24-6-3/h7-13H,4-6H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.695 kcal/mol

Physical Properties
Molecular Weight: 339.411 g/mol	logS: -6.88201	SlogP: 5.44627	Reactive groups: 0

Topological Properties
Globularity: 0.0225022	Sterimol/B1: 2.04083	Sterimol/B2: 2.55046	Sterimol/B3: 3.46778
Sterimol/B4: 9.81053	Sterimol/L: 16.0069

Surface and Volume Properties
Accessible surface: 638.944	Positive charged surface: 428.559	Negative charged surface: 200.028	Volume: 338.25
Hydrophobic surface: 497.869	Hydrophilic surface: 141.075

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.