MMsINC Database Search


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MMsINC code: MMs00671986

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H21NO5/c1-4-25-21(24)20-14(2)22(3)18-11-10-16(12-17(18)20)27-19(23)13-26-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9476 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.782	SlogP: 4.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0544769	Sterimol/B1: 2.30245	Sterimol/B2: 2.54021	Sterimol/B3: 5.24915
Sterimol/B4: 10.249	Sterimol/L: 18.4881

Surface and Volume Properties
Accessible surface: 675.915	Positive charged surface: 412.965	Negative charged surface: 257.992	Volume: 351.75
Hydrophobic surface: 569.352	Hydrophilic surface: 106.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.