MMsINC Database Search


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MMsINC code: MMs00873270

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(C)c1cc(ccc1OC)CCn1c2c(cc(OC)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C23H27NO5/c1-6-29-23(25)22-15(2)24(19-9-8-17(26-3)14-18(19)22)12-11-16-7-10-20(27-4)21(13-16)28-5/h7-10,13-14H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.372 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -4.57163	SlogP: 4.66129	Reactive groups: 0

Topological Properties
Globularity: 0.0423418	Sterimol/B1: 2.09389	Sterimol/B2: 2.14081	Sterimol/B3: 5.22897
Sterimol/B4: 10.9173	Sterimol/L: 18.6016

Surface and Volume Properties
Accessible surface: 716.095	Positive charged surface: 515.418	Negative charged surface: 195.996	Volume: 394.875
Hydrophobic surface: 626.659	Hydrophilic surface: 89.436

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.