MMsINC Database Search


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MMsINC code: MMs01752744

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C)c1ccc(cc1)CC(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C18H15NO5/c1-23-13-8-6-12(7-9-13)10-16(20)24-11-19-17(21)14-4-2-3-5-15(14)18(19)22/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9751 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.92815	SlogP: 2.03457	Reactive groups: 1

Topological Properties
Globularity: 0.0454588	Sterimol/B1: 2.84485	Sterimol/B2: 2.98478	Sterimol/B3: 3.75386
Sterimol/B4: 7.52936	Sterimol/L: 15.8769

Surface and Volume Properties
Accessible surface: 568.878	Positive charged surface: 366.043	Negative charged surface: 202.835	Volume: 295.875
Hydrophobic surface: 454.365	Hydrophilic surface: 114.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.