MMsINC Database Search


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MMsINC code: MMs02809534

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(CC)c(OCC)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C

InChI:

InChI=1/C23H24O5/c1-4-15-11-17-20(13-19(15)25-5-2)28-14(3)22(23(17)24)16-7-8-18-21(12-16)27-10-6-9-26-18/h7-8,11-13H,4-6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.389 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.07009	SlogP: 4.81527	Reactive groups: 1

Topological Properties
Globularity: 0.0417147	Sterimol/B1: 2.3739	Sterimol/B2: 2.4689	Sterimol/B3: 5.01168
Sterimol/B4: 8.35874	Sterimol/L: 19.0014

Surface and Volume Properties
Accessible surface: 661.318	Positive charged surface: 460.213	Negative charged surface: 201.105	Volume: 364.75
Hydrophobic surface: 559.891	Hydrophilic surface: 101.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.