MMsINC Database Search


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MMsINC code: MMs02217607

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O(C)c1cc(ccc1)-c1c2c(ccc(OC)c2)c(O)cc1C(OC(C)(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.725 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.79131	SlogP: 5.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0808606	Sterimol/B1: 2.57621	Sterimol/B2: 5.02088	Sterimol/B3: 5.50957
Sterimol/B4: 7.71553	Sterimol/L: 16.3055

Surface and Volume Properties
Accessible surface: 650.107	Positive charged surface: 453.899	Negative charged surface: 184.886	Volume: 370.5
Hydrophobic surface: 527.336	Hydrophilic surface: 122.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.