MMsINC Database Search


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MMsINC code: MMs00276633

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1ccccc1CN1c2c(cccc2C)C(=O)C1=O

InChI:

InChI=1/C17H15NO3/c1-11-6-5-8-13-15(11)18(17(20)16(13)19)10-12-7-3-4-9-14(12)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.64 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.91348	SlogP: 2.99952	Reactive groups: 0

Topological Properties
Globularity: 0.183186	Sterimol/B1: 2.90642	Sterimol/B2: 3.46288	Sterimol/B3: 3.90062
Sterimol/B4: 7.71308	Sterimol/L: 11.867

Surface and Volume Properties
Accessible surface: 475.446	Positive charged surface: 286.106	Negative charged surface: 189.34	Volume: 266
Hydrophobic surface: 391.132	Hydrophilic surface: 84.314

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.