MMsINC Database Search


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MMsINC code: MMs01685655

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H24O5/c1-14(2)19-12-20-17(11-23(25)28-21(20)9-15(19)3)13-27-22(24)10-16-5-7-18(26-4)8-6-16/h5-9,11-12,14H,10,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.737 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.04679	SlogP: 4.21529	Reactive groups: 1

Topological Properties
Globularity: 0.0420811	Sterimol/B1: 3.39913	Sterimol/B2: 4.14328	Sterimol/B3: 4.97179
Sterimol/B4: 7.34793	Sterimol/L: 19.6079

Surface and Volume Properties
Accessible surface: 681.126	Positive charged surface: 439.175	Negative charged surface: 241.951	Volume: 371
Hydrophobic surface: 529.177	Hydrophilic surface: 151.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.