MMsINC Database Search


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MMsINC code: MMs02751469

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc(N2C(=O)C3C(CC=CC3)C2=O)ccc1

InChI:

InChI=1/C22H19NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h2-6,9-13,18-19H,7-8H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0784 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -4.53657	SlogP: 3.66982	Reactive groups: 0

Topological Properties
Globularity: 0.0349043	Sterimol/B1: 3.10367	Sterimol/B2: 3.42903	Sterimol/B3: 3.7595
Sterimol/B4: 7.92628	Sterimol/L: 19.3641

Surface and Volume Properties
Accessible surface: 620.154	Positive charged surface: 360.63	Negative charged surface: 259.524	Volume: 341.375
Hydrophobic surface: 499.949	Hydrophilic surface: 120.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.