MMsINC Database Search


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MMsINC code: MMs00846663

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)Cc1cc(O)c(O)cc1)C(C)(C)C

InChI:

InChI=1/C21H28O3/c1-20(2,3)15-10-14(11-16(19(15)24)21(4,5)6)9-13-7-8-17(22)18(23)12-13/h7-8,10-12,22-24H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.048 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -5.82767	SlogP: 4.98917	Reactive groups: 0

Topological Properties
Globularity: 0.152478	Sterimol/B1: 2.47007	Sterimol/B2: 3.6835	Sterimol/B3: 4.0042
Sterimol/B4: 9.68878	Sterimol/L: 13.789

Surface and Volume Properties
Accessible surface: 595.187	Positive charged surface: 395.155	Negative charged surface: 200.032	Volume: 342.875
Hydrophobic surface: 384.537	Hydrophilic surface: 210.65

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

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.