MMsINC Database Search


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MMsINC code: MMs01587958

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C24H23NO5/c1-3-29-21-12-8-7-11-20(21)25-23(26)22(17-9-5-4-6-10-17)30-24(27)18-13-15-19(28-2)16-14-18/h4-16,22H,3H2,1-2H3,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.591 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -5.95891	SlogP: 4.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0589741	Sterimol/B1: 3.87002	Sterimol/B2: 4.64602	Sterimol/B3: 5.03103
Sterimol/B4: 7.90582	Sterimol/L: 19.8449

Surface and Volume Properties
Accessible surface: 711.857	Positive charged surface: 451.716	Negative charged surface: 260.141	Volume: 393.125
Hydrophobic surface: 623.219	Hydrophilic surface: 88.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.