MMsINC Database Search


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MMsINC code: MMs02319400

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC1(CC(N)(C=C1c1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c19-17(16(20)21)11-15(13-7-3-1-4-8-13)18(22,12-17)14-9-5-2-6-10-14/h1-11,22H,12,19H2,(H,20,21)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5062 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.47702	SlogP: 2.4551	Reactive groups: 0

Topological Properties
Globularity: 0.325696	Sterimol/B1: 2.097	Sterimol/B2: 3.74209	Sterimol/B3: 4.38641
Sterimol/B4: 8.2149	Sterimol/L: 12.1175

Surface and Volume Properties
Accessible surface: 502.276	Positive charged surface: 293.965	Negative charged surface: 208.311	Volume: 287.25
Hydrophobic surface: 349.918	Hydrophilic surface: 152.358

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02319401
NCID-ZINC01686505