MMsINC Database Search


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MMsINC code: MMs00697656

Type: Neutral
Formula: C₂₄H₂₅ClO₃

SMILES:

ClC1=C(C(=O)c2c(cccc2)C1=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C24H25ClO3/c1-23(2,3)16-11-13(12-17(22(16)28)24(4,5)6)18-19(25)21(27)15-10-8-7-9-14(15)20(18)26/h7-12,28H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.436 kcal/mol

Physical Properties
Molecular Weight: 396.914 g/mol	logS: -8.30799	SlogP: 6.1252	Reactive groups: 1

Topological Properties
Globularity: 0.119138	Sterimol/B1: 2.37233	Sterimol/B2: 3.59663	Sterimol/B3: 4.99785
Sterimol/B4: 9.75244	Sterimol/L: 15.2523

Surface and Volume Properties
Accessible surface: 622.809	Positive charged surface: 350.271	Negative charged surface: 272.538	Volume: 383
Hydrophobic surface: 454.153	Hydrophilic surface: 168.656

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

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Ions/Tautomers related molecules: no related molecules available.