MMsINC Database Search


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MMsINC code: MMs03246723

Type: Neutral
Formula: C₂₂H₃₄O₅

SMILES:

Oc1c(cc(cc1C(C)(C)C)CC(CCC(OC)=O)C(OC)=O)C(C)(C)C

InChI:

InChI=1/C22H34O5/c1-21(2,3)16-12-14(13-17(19(16)24)22(4,5)6)11-15(20(25)27-8)9-10-18(23)26-7/h12-13,15,24H,9-11H2,1-8H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.173 kcal/mol

Physical Properties
Molecular Weight: 378.509 g/mol	logS: -5.12673	SlogP: 4.27207	Reactive groups: 1

Topological Properties
Globularity: 0.205589	Sterimol/B1: 2.45572	Sterimol/B2: 2.5336	Sterimol/B3: 6.44706
Sterimol/B4: 8.75695	Sterimol/L: 14.0948

Surface and Volume Properties
Accessible surface: 673.605	Positive charged surface: 499.059	Negative charged surface: 174.546	Volume: 391.125
Hydrophobic surface: 496.102	Hydrophilic surface: 177.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.