MMsINC Database Search


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MMsINC code: MMs02596494

Type: Neutral
Formula: C₂₄H₂₄O₃

SMILES:

O(C(CC)C(OCc1ccccc1)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H24O3/c1-3-23(24(25)26-17-19-7-5-4-6-8-19)27-22-15-13-21(14-16-22)20-11-9-18(2)10-12-20/h4-16,23H,3,17H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.175 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -7.04061	SlogP: 5.82922	Reactive groups: 0

Topological Properties
Globularity: 0.0528679	Sterimol/B1: 2.45069	Sterimol/B2: 2.73066	Sterimol/B3: 6.13468
Sterimol/B4: 6.77816	Sterimol/L: 21.0687

Surface and Volume Properties
Accessible surface: 680.589	Positive charged surface: 383.083	Negative charged surface: 286.315	Volume: 370
Hydrophobic surface: 615.739	Hydrophilic surface: 64.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.