MMsINC Database Search


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MMsINC code: MMs01411322

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C21H23NO4/c1-13(2)16-8-10-17(11-9-16)21(25)26-15(4)20(24)22-19-7-5-6-18(12-19)14(3)23/h5-13,15H,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.074 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.90688	SlogP: 4.1966	Reactive groups: 0

Topological Properties
Globularity: 0.038962	Sterimol/B1: 2.47592	Sterimol/B2: 3.66917	Sterimol/B3: 5.13073
Sterimol/B4: 7.00179	Sterimol/L: 18.1251

Surface and Volume Properties
Accessible surface: 665.656	Positive charged surface: 394.131	Negative charged surface: 271.524	Volume: 349.25
Hydrophobic surface: 494.004	Hydrophilic surface: 171.652

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.