MMsINC Database Search


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MMsINC code: MMs01507608

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-15(2)16(3)22-19(23)14-26-20(24)21(25,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16,25H,14H2,1-3H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.545 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.5625	SlogP: 2.9379	Reactive groups: 0

Topological Properties
Globularity: 0.0796956	Sterimol/B1: 2.5045	Sterimol/B2: 4.31568	Sterimol/B3: 5.22655
Sterimol/B4: 7.02104	Sterimol/L: 17.4637

Surface and Volume Properties
Accessible surface: 650.711	Positive charged surface: 394.528	Negative charged surface: 256.183	Volume: 355.625
Hydrophobic surface: 508.722	Hydrophilic surface: 141.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.