MMsINC Database Search


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MMsINC code: MMs01549876

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)C(C(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C24H21NO5/c1-16(30-24(28)19-14-12-18(13-15-19)23(27)29-2)22(26)25-21-11-7-6-10-20(21)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.969 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.89836	SlogP: 4.3242	Reactive groups: 0

Topological Properties
Globularity: 0.0373881	Sterimol/B1: 2.0465	Sterimol/B2: 4.41026	Sterimol/B3: 5.90277
Sterimol/B4: 7.1556	Sterimol/L: 20.6863

Surface and Volume Properties
Accessible surface: 705.352	Positive charged surface: 410.795	Negative charged surface: 291.024	Volume: 389.125
Hydrophobic surface: 590.364	Hydrophilic surface: 114.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.