MMsINC Database Search


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MMsINC code: MMs02906395

Type: Neutral
Formula: C₂₄H₃₂O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C24H32O4/c1-5-7-16-27-22-14-8-19(17-23(22)26-6-2)9-15-24(25)28-21-12-10-20(11-13-21)18(3)4/h8,10-14,17-18H,5-7,9,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4133 kcal/mol

Physical Properties
Molecular Weight: 384.516 g/mol	logS: -6.41886	SlogP: 5.92577	Reactive groups: 0

Topological Properties
Globularity: 0.0198165	Sterimol/B1: 2.45549	Sterimol/B2: 2.77957	Sterimol/B3: 4.08488
Sterimol/B4: 8.91833	Sterimol/L: 24.0143

Surface and Volume Properties
Accessible surface: 776.256	Positive charged surface: 541.657	Negative charged surface: 234.599	Volume: 407.75
Hydrophobic surface: 644.872	Hydrophilic surface: 131.384

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: 0

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Ions/Tautomers related molecules: no related molecules available.