MMsINC Database Search


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MMsINC code: MMs02225763

Type: Neutral
Formula: C₂₃H₂₄O₃

SMILES:

O=C1C=C(CC(C1(CC)C(OCC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24O3/c1-3-23(22(25)26-4-2)20(18-13-9-6-10-14-18)15-19(16-21(23)24)17-11-7-5-8-12-17/h5-14,16,20H,3-4,15H2,1-2H3/t20-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.253 kcal/mol

Physical Properties
Molecular Weight: 348.442 g/mol	logS: -5.46219	SlogP: 4.7861	Reactive groups: 1

Topological Properties
Globularity: 0.139723	Sterimol/B1: 2.93066	Sterimol/B2: 3.90204	Sterimol/B3: 4.81418
Sterimol/B4: 8.57945	Sterimol/L: 14.7005

Surface and Volume Properties
Accessible surface: 602.122	Positive charged surface: 367.514	Negative charged surface: 234.608	Volume: 353.625
Hydrophobic surface: 514.631	Hydrophilic surface: 87.491

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

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.