MMsINC Database Search


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MMsINC code: MMs00326998

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

o1cccc1C(=O)NCC(OCC(=O)c1ccc(cc1)C)=O

InChI:

InChI=1/C16H15NO5/c1-11-4-6-12(7-5-11)13(18)10-22-15(19)9-17-16(20)14-3-2-8-21-14/h2-8H,9-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8484 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.26392	SlogP: 1.74392	Reactive groups: 1

Topological Properties
Globularity: 0.00445035	Sterimol/B1: 2.37755	Sterimol/B2: 2.51222	Sterimol/B3: 3.35204
Sterimol/B4: 5.28289	Sterimol/L: 20.4641

Surface and Volume Properties
Accessible surface: 570.907	Positive charged surface: 312.445	Negative charged surface: 258.461	Volume: 279.625
Hydrophobic surface: 427.228	Hydrophilic surface: 143.679

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.