MMsINC Database Search


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MMsINC code: MMs00823458

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(CCNC(=O)C(O)(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C24H25NO3/c1-18-8-12-20(13-9-18)24(27,21-14-10-19(2)11-15-21)23(26)25-16-17-28-22-6-4-3-5-7-22/h3-15,27H,16-17H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.052 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -5.88893	SlogP: 4.04604	Reactive groups: 0

Topological Properties
Globularity: 0.10271	Sterimol/B1: 2.12064	Sterimol/B2: 3.57185	Sterimol/B3: 4.67087
Sterimol/B4: 11.2538	Sterimol/L: 18.3302

Surface and Volume Properties
Accessible surface: 700.032	Positive charged surface: 423.594	Negative charged surface: 276.438	Volume: 380.25
Hydrophobic surface: 648.628	Hydrophilic surface: 51.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.