MMsINC Database Search


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MMsINC code: MMs02243665

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2c(ccc(O)c2CNC)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5519 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.92704	SlogP: 2.54599	Reactive groups: 0

Topological Properties
Globularity: 0.0608671	Sterimol/B1: 2.84609	Sterimol/B2: 3.84279	Sterimol/B3: 4.60493
Sterimol/B4: 5.60298	Sterimol/L: 15.4851

Surface and Volume Properties
Accessible surface: 513.077	Positive charged surface: 333.312	Negative charged surface: 179.765	Volume: 271
Hydrophobic surface: 386.626	Hydrophilic surface: 126.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02243666
NCID-ZINC01588008