MMsINC Database Search


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MMsINC code: MMs00541910

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)C(Nc1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(12-7-3-1-4-8-12)11-14(16(19)20)17-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8671 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.15835	SlogP: 2.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0679409	Sterimol/B1: 3.41521	Sterimol/B2: 3.54731	Sterimol/B3: 3.61245
Sterimol/B4: 6.71553	Sterimol/L: 15.5246

Surface and Volume Properties
Accessible surface: 509.734	Positive charged surface: 277.405	Negative charged surface: 232.329	Volume: 261.625
Hydrophobic surface: 389.634	Hydrophilic surface: 120.1

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

MMs00541911
CHEMBLOCK-ZINC04057812