MMsINC Database Search


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MMsINC code: MMs01036921

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(CCN1c2c(cccc2)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO4/c1-21-12-6-8-13(9-7-12)22-11-10-18-15-5-3-2-4-14(15)16(19)17(18)20/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7501 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.82983	SlogP: 2.3035	Reactive groups: 0

Topological Properties
Globularity: 0.113541	Sterimol/B1: 3.19925	Sterimol/B2: 3.35642	Sterimol/B3: 4.88834
Sterimol/B4: 6.10847	Sterimol/L: 15.6788

Surface and Volume Properties
Accessible surface: 534.341	Positive charged surface: 332.892	Negative charged surface: 201.45	Volume: 278.75
Hydrophobic surface: 437.887	Hydrophilic surface: 96.454

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.