MMsINC Database Search


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MMsINC code: MMs01466726

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1012 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.26745	SlogP: 2.46924	Reactive groups: 1

Topological Properties
Globularity: 0.0657356	Sterimol/B1: 3.10262	Sterimol/B2: 4.31614	Sterimol/B3: 5.82562
Sterimol/B4: 6.12058	Sterimol/L: 13.435

Surface and Volume Properties
Accessible surface: 506.066	Positive charged surface: 306.438	Negative charged surface: 195.386	Volume: 258.375
Hydrophobic surface: 413.256	Hydrophilic surface: 92.81

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.