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MMsINC code: MMs00001102

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H17NO3/c1-12-15(10-18(20)21)16-9-14(7-8-17(16)19-12)22-11-13-5-3-2-4-6-13/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)=60.8241 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.09777	SlogP: 2.61409	Reactive groups: 0

Topological Properties
Globularity: 0.033465	Sterimol/B1: 2.81119	Sterimol/B2: 3.16583	Sterimol/B3: 4.58295
Sterimol/B4: 5.52041	Sterimol/L: 16.6387

Surface and Volume Properties
Accessible surface: 545.981	Positive charged surface: 292.833	Negative charged surface: 247.935	Volume: 289.375
Hydrophobic surface: 431.817	Hydrophilic surface: 114.164

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

search links for this molecule:

Parent related molecule:

MMs00001101
ACDBLOCKS-ZINC02582687