MMsINC Database Search


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MMsINC code: MMs01506887

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC(CC)CC

InChI:

InChI=1/C21H25NO4/c1-3-18(4-2)22-19(23)15-26-20(24)21(25,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,25H,3-4,15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.172 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.5625	SlogP: 3.082	Reactive groups: 0

Topological Properties
Globularity: 0.0810098	Sterimol/B1: 2.61338	Sterimol/B2: 3.63126	Sterimol/B3: 4.00981
Sterimol/B4: 8.73119	Sterimol/L: 16.3673

Surface and Volume Properties
Accessible surface: 650.087	Positive charged surface: 406.084	Negative charged surface: 244.004	Volume: 352.375
Hydrophobic surface: 531.413	Hydrophilic surface: 118.674

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.