MMsINC Database Search


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MMsINC code: MMs01553615

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(cc1C)C)C(C(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C20H22N2O4/c1-12-5-10-18(13(2)11-12)20(25)26-14(3)19(24)22-17-8-6-16(7-9-17)21-15(4)23/h5-11,14H,1-4H3,(H,21,23)(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.225 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.24754	SlogP: 3.44584	Reactive groups: 0

Topological Properties
Globularity: 0.0260152	Sterimol/B1: 2.51184	Sterimol/B2: 3.27064	Sterimol/B3: 4.05139
Sterimol/B4: 7.51393	Sterimol/L: 20.6434

Surface and Volume Properties
Accessible surface: 648.301	Positive charged surface: 395.753	Negative charged surface: 252.548	Volume: 345.375
Hydrophobic surface: 522.636	Hydrophilic surface: 125.665

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.