MMsINC Database Search


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MMsINC code: MMs03070472

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H15NO3/c1-21-12-6-4-5-11(9-12)17-14(10-16(19)20)13-7-2-3-8-15(13)18-17/h2-9,18H,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2948 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -4.41166	SlogP: 2.13587	Reactive groups: 0

Topological Properties
Globularity: 0.0597716	Sterimol/B1: 2.03814	Sterimol/B2: 4.25952	Sterimol/B3: 4.77193
Sterimol/B4: 5.12512	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 508.951	Positive charged surface: 290.791	Negative charged surface: 213.03	Volume: 269.25
Hydrophobic surface: 405.538	Hydrophilic surface: 103.413

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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Parent related molecule:

MMs03070471
PUBCHEM-ZINC03752833