MMsINC Database Search


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MMsINC code: MMs01038525

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)C(Oc1cc(C)c(cc1)C)C)cccc2

InChI:

InChI=1/C21H23NO5/c1-13-9-10-16(11-14(13)2)26-15(3)20(23)22-12-19(21(24)25-4)27-18-8-6-5-7-17(18)22/h5-11,15,19H,12H2,1-4H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.441 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.20814	SlogP: 3.03794	Reactive groups: 0

Topological Properties
Globularity: 0.0369773	Sterimol/B1: 2.30845	Sterimol/B2: 4.77401	Sterimol/B3: 5.89586
Sterimol/B4: 7.41294	Sterimol/L: 16.7045

Surface and Volume Properties
Accessible surface: 640.897	Positive charged surface: 408.037	Negative charged surface: 232.86	Volume: 351.75
Hydrophobic surface: 548.557	Hydrophilic surface: 92.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.