MMsINC Database Search


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MMsINC code: MMs02376184

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O=C1C2CC(CC2)C1(C(=O)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H18O3/c22-18(14-7-3-1-4-8-14)21(17-12-11-16(13-17)20(21)24)19(23)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.828 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -4.80068	SlogP: 3.7376	Reactive groups: 0

Topological Properties
Globularity: 0.304727	Sterimol/B1: 2.0977	Sterimol/B2: 3.41944	Sterimol/B3: 4.49073
Sterimol/B4: 8.74794	Sterimol/L: 12.5277

Surface and Volume Properties
Accessible surface: 519.608	Positive charged surface: 290.326	Negative charged surface: 229.283	Volume: 307.125
Hydrophobic surface: 463.321	Hydrophilic surface: 56.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.