MMsINC Database Search


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MMsINC code: MMs00722295

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C/1CCCC\C\1=C\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H15NO3/c16-13-4-2-1-3-11(13)9-15-12-7-5-10(6-8-12)14(17)18/h5-9,15H,1-4H2,(H,17,18)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2677 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.65437	SlogP: 1.489	Reactive groups: 1

Topological Properties
Globularity: 0.0236737	Sterimol/B1: 2.69827	Sterimol/B2: 3.00453	Sterimol/B3: 3.07325
Sterimol/B4: 4.96255	Sterimol/L: 15.7639

Surface and Volume Properties
Accessible surface: 471.047	Positive charged surface: 258.91	Negative charged surface: 212.137	Volume: 233.375
Hydrophobic surface: 343.928	Hydrophilic surface: 127.119

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:

MMs00722293
CHEMBRIDGE-ZINC02833205