MMsINC Database Search


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MMsINC code: MMs00996652

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C23H24O5/c1-5-26-22(24)16(4)27-20-12-11-18-14(2)19(13-17-9-7-6-8-10-17)23(25)28-21(18)15(20)3/h6-12,16H,5,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.799 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.2138	SlogP: 4.26059	Reactive groups: 0

Topological Properties
Globularity: 0.0878158	Sterimol/B1: 3.00192	Sterimol/B2: 3.43522	Sterimol/B3: 5.46432
Sterimol/B4: 6.15416	Sterimol/L: 19.3202

Surface and Volume Properties
Accessible surface: 661.736	Positive charged surface: 414.323	Negative charged surface: 247.413	Volume: 372
Hydrophobic surface: 543.176	Hydrophilic surface: 118.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.