MMsINC Database Search


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MMsINC code: MMs02521665

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C16H15NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-3,6-11H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7354 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.49646	SlogP: 2.82237	Reactive groups: 1

Topological Properties
Globularity: 0.0384608	Sterimol/B1: 2.50406	Sterimol/B2: 2.95068	Sterimol/B3: 4.05825
Sterimol/B4: 4.35965	Sterimol/L: 18.6931

Surface and Volume Properties
Accessible surface: 527.205	Positive charged surface: 334.292	Negative charged surface: 192.913	Volume: 263.125
Hydrophobic surface: 443.591	Hydrophilic surface: 83.614

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.