MMsINC Database Search


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MMsINC code: MMs02227608

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)C(CC(=O)c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C16H15NO3/c17-13-8-6-12(7-9-13)15(18)10-14(16(19)20)11-4-2-1-3-5-11/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6361 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.99236	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0682885	Sterimol/B1: 2.60408	Sterimol/B2: 3.43543	Sterimol/B3: 3.56832
Sterimol/B4: 6.32223	Sterimol/L: 15.5276

Surface and Volume Properties
Accessible surface: 500.851	Positive charged surface: 297.381	Negative charged surface: 203.47	Volume: 259
Hydrophobic surface: 343.571	Hydrophilic surface: 157.28

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

MMs02227609
NCID-ZINC01566236