MMsINC Database Search


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MMsINC code: MMs02543273

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])C(Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11-7-5-6-10-13(11)16-14(15(17)18)12-8-3-2-4-9-12/h2-10,14,16H,1H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0826 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.366	SlogP: 1.99362	Reactive groups: 0

Topological Properties
Globularity: 0.135569	Sterimol/B1: 2.26605	Sterimol/B2: 4.2677	Sterimol/B3: 4.35049
Sterimol/B4: 7.44295	Sterimol/L: 13.9027

Surface and Volume Properties
Accessible surface: 472.677	Positive charged surface: 238.453	Negative charged surface: 234.224	Volume: 244.375
Hydrophobic surface: 396.576	Hydrophilic surface: 76.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02543272
OAKWOOD-ZINC02001104