MMsINC Database Search


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MMsINC code: MMs01601868

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(cc1)COC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.175 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.05114	SlogP: 4.69062	Reactive groups: 0

Topological Properties
Globularity: 0.0204618	Sterimol/B1: 3.55253	Sterimol/B2: 3.65784	Sterimol/B3: 5.18364
Sterimol/B4: 5.78184	Sterimol/L: 20.364

Surface and Volume Properties
Accessible surface: 683.737	Positive charged surface: 428.256	Negative charged surface: 255.482	Volume: 374.375
Hydrophobic surface: 519.567	Hydrophilic surface: 164.17

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.