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MMsINC code: MMs01535528

Type: Neutral
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCC(=O)[O-]

InChI:

InChI=1/C18H17NO3/c1-22-13-8-6-12(7-9-13)18-15(10-11-17(20)21)14-4-2-3-5-16(14)19-18/h2-9,19H,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9496 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.29358	SlogP: 2.52597	Reactive groups: 0

Topological Properties
Globularity: 0.0790819	Sterimol/B1: 2.93782	Sterimol/B2: 4.15976	Sterimol/B3: 4.57433
Sterimol/B4: 6.76894	Sterimol/L: 16.0636

Surface and Volume Properties
Accessible surface: 541.071	Positive charged surface: 320.241	Negative charged surface: 216.108	Volume: 288.125
Hydrophobic surface: 412.913	Hydrophilic surface: 128.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01535529
ENAMINE-ZINC04218559