MMsINC Database Search


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MMsINC code: MMs02471199

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)C(O)c1ccccc1)C1CCCCC1c1ccccc1

InChI:

InChI=1/C20H22O3/c21-19(16-11-5-2-6-12-16)20(22)23-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-6,9-12,17-19,21H,7-8,13-14H2/t17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7706 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -4.53737	SlogP: 4.0851	Reactive groups: 0

Topological Properties
Globularity: 0.1807	Sterimol/B1: 2.12422	Sterimol/B2: 3.48731	Sterimol/B3: 4.73669
Sterimol/B4: 8.68584	Sterimol/L: 13.4849

Surface and Volume Properties
Accessible surface: 525.036	Positive charged surface: 354.161	Negative charged surface: 170.875	Volume: 314.75
Hydrophobic surface: 460.07	Hydrophilic surface: 64.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.