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MMsINC code: MMs01419049

Type: Tautomer
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(C)C(Cc2c1ccc(c2)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-18-15(11-5-3-2-4-6-11)10-13-9-12(17(20)21)7-8-14(13)16(18)19/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9598 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.34619	SlogP: 2.84967	Reactive groups: 0

Topological Properties
Globularity: 0.0682602	Sterimol/B1: 2.66055	Sterimol/B2: 3.58779	Sterimol/B3: 3.9436
Sterimol/B4: 6.68965	Sterimol/L: 15.6984

Surface and Volume Properties
Accessible surface: 499.11	Positive charged surface: 303.162	Negative charged surface: 195.948	Volume: 266.625
Hydrophobic surface: 365.861	Hydrophilic surface: 133.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01419048
ENAMINE-ZINC03399280