MMsINC Database Search


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MMsINC code: MMs02906393

Type: Neutral
Formula: C₂₃H₃₀O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C23H30O4/c1-5-7-12-26-21-10-8-19(16-22(21)25-6-2)9-11-23(24)27-20-14-17(3)13-18(4)15-20/h8,10,13-16H,5-7,9,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3481 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -5.86234	SlogP: 5.41921	Reactive groups: 0

Topological Properties
Globularity: 0.0201355	Sterimol/B1: 2.60172	Sterimol/B2: 3.21421	Sterimol/B3: 3.79373
Sterimol/B4: 8.95653	Sterimol/L: 21.6934

Surface and Volume Properties
Accessible surface: 749.761	Positive charged surface: 521.14	Negative charged surface: 228.621	Volume: 388
Hydrophobic surface: 659.327	Hydrophilic surface: 90.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.