MMsINC Database Search


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MMsINC code: MMs03225723

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

O(C(=O)C)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C

InChI:

InChI=1/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7082 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -4.56692	SlogP: 4.0599	Reactive groups: 1

Topological Properties
Globularity: 0.114135	Sterimol/B1: 2.46096	Sterimol/B2: 2.64285	Sterimol/B3: 5.44432
Sterimol/B4: 5.92519	Sterimol/L: 16.2103

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 370.192	Negative charged surface: 168.29	Volume: 320.125
Hydrophobic surface: 441.365	Hydrophilic surface: 97.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.