MMsINC Database Search


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MMsINC code: MMs00507505

Type: Neutral
Formula: C₂₄H₃₀O₄

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(cc1)C)(C)C

InChI:

InChI=1/C24H30O4/c1-14-6-8-15(9-7-14)20(21-16(25)10-23(2,3)11-17(21)26)22-18(27)12-24(4,5)13-19(22)28/h6-9,20-21,27H,10-13H2,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.134 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -4.99819	SlogP: 4.85422	Reactive groups: 1

Topological Properties
Globularity: 0.162372	Sterimol/B1: 2.32149	Sterimol/B2: 3.11039	Sterimol/B3: 5.00128
Sterimol/B4: 11.3853	Sterimol/L: 13.8927

Surface and Volume Properties
Accessible surface: 609.486	Positive charged surface: 391.845	Negative charged surface: 217.641	Volume: 381.75
Hydrophobic surface: 472.329	Hydrophilic surface: 137.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00507506
CHEMBLOCK-ZINC00712908