MMsINC Database Search


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MMsINC code: MMs01430707

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C23H21NO4/c1-16(28-23(27)19-13-11-17(15-25)12-14-19)22(26)24-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.488 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.28765	SlogP: 4.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0485576	Sterimol/B1: 2.02192	Sterimol/B2: 4.83549	Sterimol/B3: 6.12827
Sterimol/B4: 6.91866	Sterimol/L: 19.0477

Surface and Volume Properties
Accessible surface: 674.803	Positive charged surface: 385.777	Negative charged surface: 285.107	Volume: 368.125
Hydrophobic surface: 536.273	Hydrophilic surface: 138.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.