MMsINC Database Search


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MMsINC code: MMs00511894

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)CCN1C(O)(c2c(cccc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C24H23NO3/c1-28-20-13-11-18(12-14-20)15-16-25-23(26)21-9-5-6-10-22(21)24(25,27)17-19-7-3-2-4-8-19/h2-14,27H,15-17H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.867 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -5.10996	SlogP: 4.09294	Reactive groups: 0

Topological Properties
Globularity: 0.0347902	Sterimol/B1: 3.26234	Sterimol/B2: 3.28151	Sterimol/B3: 4.47349
Sterimol/B4: 7.45972	Sterimol/L: 17.7284

Surface and Volume Properties
Accessible surface: 637.091	Positive charged surface: 394.281	Negative charged surface: 242.809	Volume: 369.625
Hydrophobic surface: 572.681	Hydrophilic surface: 64.41

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.