MMsINC Database Search


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MMsINC code: MMs00525345

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1cc(OC)ccc1

InChI:

InChI=1/C21H23NO5/c1-4-26-21(24)20-14(2)22(19-9-8-15(23)12-18(19)20)10-11-27-17-7-5-6-16(13-17)25-3/h5-9,12-13,23H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8736 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.12427	SlogP: 4.18602	Reactive groups: 0

Topological Properties
Globularity: 0.0900667	Sterimol/B1: 2.13114	Sterimol/B2: 2.62278	Sterimol/B3: 5.8751
Sterimol/B4: 9.88808	Sterimol/L: 18.6189

Surface and Volume Properties
Accessible surface: 672.864	Positive charged surface: 438.627	Negative charged surface: 228.537	Volume: 361.5
Hydrophobic surface: 544.523	Hydrophilic surface: 128.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.