MMsINC Database Search


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MMsINC code: MMs00854377

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2811 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -4.29575	SlogP: 2.58282	Reactive groups: 0

Topological Properties
Globularity: 0.0511574	Sterimol/B1: 2.85144	Sterimol/B2: 3.59214	Sterimol/B3: 4.75599
Sterimol/B4: 4.80236	Sterimol/L: 17.6624

Surface and Volume Properties
Accessible surface: 551.035	Positive charged surface: 286.973	Negative charged surface: 260.498	Volume: 298.5
Hydrophobic surface: 409.067	Hydrophilic surface: 141.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00854376
CHEMDIV-ZINC00517811