MMsINC Database Search


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MMsINC code: MMs03310040

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C18H15NO3/c1-11-16(20)9-8-14(18(11)22)17(21)10-13-7-6-12-4-2-3-5-15(12)19-13/h2-9,20,22H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4465 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.69719	SlogP: 3.37979	Reactive groups: 0

Topological Properties
Globularity: 0.0434095	Sterimol/B1: 2.43753	Sterimol/B2: 2.53407	Sterimol/B3: 3.78558
Sterimol/B4: 6.09822	Sterimol/L: 16.607

Surface and Volume Properties
Accessible surface: 530.737	Positive charged surface: 314.929	Negative charged surface: 210.344	Volume: 278.5
Hydrophobic surface: 417.823	Hydrophilic surface: 112.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.