MMsINC Database Search


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MMsINC code: MMs00726198

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C21H25NO5/c1-3-4-13-27-18-11-7-16(8-12-18)20(24)22-19(21(25)26-2)14-15-5-9-17(23)10-6-15/h5-12,19,23H,3-4,13-14H2,1-2H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3226 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.50118	SlogP: 3.08517	Reactive groups: 0

Topological Properties
Globularity: 0.066294	Sterimol/B1: 2.63494	Sterimol/B2: 5.46751	Sterimol/B3: 6.48412
Sterimol/B4: 7.01543	Sterimol/L: 18.6284

Surface and Volume Properties
Accessible surface: 691.667	Positive charged surface: 463.8	Negative charged surface: 227.867	Volume: 363.875
Hydrophobic surface: 549.861	Hydrophilic surface: 141.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.