MMsINC Database Search


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MMsINC code: MMs00515369

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(CCN1C(O)(c2c(cccc2)C1=O)c1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C24H23NO3/c1-17-9-8-10-18(2)22(17)28-16-15-25-23(26)20-13-6-7-14-21(20)24(25,27)19-11-4-3-5-12-19/h3-14,27H,15-16H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7285 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -5.3344	SlogP: 4.34314	Reactive groups: 0

Topological Properties
Globularity: 0.186446	Sterimol/B1: 3.44924	Sterimol/B2: 3.8317	Sterimol/B3: 5.11822
Sterimol/B4: 8.44338	Sterimol/L: 14.0049

Surface and Volume Properties
Accessible surface: 619.633	Positive charged surface: 360.65	Negative charged surface: 258.983	Volume: 373.25
Hydrophobic surface: 575.938	Hydrophilic surface: 43.695

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.