MMsINC Database Search


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MMsINC code: MMs00276526

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(CCN1c2c(cccc2)C(=O)C1=O)c1cc(ccc1)C

InChI:

InChI=1/C17H15NO3/c1-12-5-4-6-13(11-12)21-10-9-18-15-8-3-2-7-14(15)16(19)17(18)20/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8515 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.25337	SlogP: 2.60332	Reactive groups: 0

Topological Properties
Globularity: 0.121451	Sterimol/B1: 3.26937	Sterimol/B2: 3.71798	Sterimol/B3: 5.00376
Sterimol/B4: 5.82375	Sterimol/L: 14.9405

Surface and Volume Properties
Accessible surface: 517.318	Positive charged surface: 296.062	Negative charged surface: 221.256	Volume: 271.375
Hydrophobic surface: 432.912	Hydrophilic surface: 84.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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.