MMsINC Database Search


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MMsINC code: MMs01445486

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H17NO5/c1-12-6-5-7-13(10-12)17(21)24-11-16(20)19-15-9-4-3-8-14(15)18(22)23-2/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.534 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.61869	SlogP: 2.57712	Reactive groups: 0

Topological Properties
Globularity: 0.0144212	Sterimol/B1: 2.9158	Sterimol/B2: 2.98276	Sterimol/B3: 3.81137
Sterimol/B4: 6.71629	Sterimol/L: 18.5271

Surface and Volume Properties
Accessible surface: 611.071	Positive charged surface: 385.401	Negative charged surface: 225.669	Volume: 305.125
Hydrophobic surface: 506.223	Hydrophilic surface: 104.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.