MMsINC Database Search


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MMsINC code: MMs01988179

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C21H21NO4/c1-21(2,3)20(25)26-15-10-8-14(9-11-15)12-13-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0066 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.72293	SlogP: 3.47677	Reactive groups: 0

Topological Properties
Globularity: 0.0233254	Sterimol/B1: 2.27843	Sterimol/B2: 3.58917	Sterimol/B3: 4.41755
Sterimol/B4: 4.82238	Sterimol/L: 20.254

Surface and Volume Properties
Accessible surface: 642.28	Positive charged surface: 376.701	Negative charged surface: 265.579	Volume: 343.375
Hydrophobic surface: 495.72	Hydrophilic surface: 146.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.