MMsINC Database Search


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MMsINC code: MMs00847486

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0656 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.32978	SlogP: 2.35727	Reactive groups: 0

Topological Properties
Globularity: 0.0358159	Sterimol/B1: 3.15116	Sterimol/B2: 3.49736	Sterimol/B3: 4.88192
Sterimol/B4: 4.90085	Sterimol/L: 16.3766

Surface and Volume Properties
Accessible surface: 519.465	Positive charged surface: 301.313	Negative charged surface: 218.152	Volume: 261.25
Hydrophobic surface: 401.272	Hydrophilic surface: 118.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00847487
CHEMDIV-ZINC00261272