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MMsINC code: MMs01221880

Type: Neutral
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C(CC)C(=O)[O-]

InChI:

InChI=1/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4604 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.37959	SlogP: 2.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0363884	Sterimol/B1: 2.35754	Sterimol/B2: 3.92062	Sterimol/B3: 4.04877
Sterimol/B4: 5.3849	Sterimol/L: 17.0099

Surface and Volume Properties
Accessible surface: 535.305	Positive charged surface: 293.329	Negative charged surface: 241.976	Volume: 288
Hydrophobic surface: 400.158	Hydrophilic surface: 135.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Ions/Tautomers related molecules

MMs01221881
ENAMINE-ZINC00003955