MMsINC Database Search


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MMsINC code: MMs01366176

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1c2cc(ccc2OC1)C(OCC(=O)N(C)c1ccccc1)=O

InChI:

InChI=1/C17H15NO5/c1-18(13-5-3-2-4-6-13)16(19)10-21-17(20)12-7-8-14-15(9-12)23-11-22-14/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1107 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.61215	SlogP: 2.2351	Reactive groups: 0

Topological Properties
Globularity: 0.0289251	Sterimol/B1: 1.99972	Sterimol/B2: 2.96723	Sterimol/B3: 3.90918
Sterimol/B4: 6.58855	Sterimol/L: 18.6957

Surface and Volume Properties
Accessible surface: 557.761	Positive charged surface: 351.6	Negative charged surface: 206.161	Volume: 287.75
Hydrophobic surface: 436.667	Hydrophilic surface: 121.094

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.