MMsINC Database Search


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MMsINC code: MMs01814862

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O=C(C)c1cc2c3cc(ccc3n(c2cc1)C(=O)C)C(=O)C

InChI:

InChI=1/C18H15NO3/c1-10(20)13-4-6-17-15(8-13)16-9-14(11(2)21)5-7-18(16)19(17)12(3)22/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.543 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.43468	SlogP: 3.8598	Reactive groups: 0

Topological Properties
Globularity: 0.0244919	Sterimol/B1: 3.04367	Sterimol/B2: 3.25104	Sterimol/B3: 3.40783
Sterimol/B4: 7.94788	Sterimol/L: 15.196

Surface and Volume Properties
Accessible surface: 523.5	Positive charged surface: 259.958	Negative charged surface: 251.62	Volume: 281.5
Hydrophobic surface: 408.256	Hydrophilic surface: 115.244

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.