MMsINC Database Search


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MMsINC code: MMs00454499

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

o1c-2c(c3c1cccc3)C(=O)N(c1cc(OC)ccc1-2)CC

InChI:

InChI=1/C18H15NO3/c1-3-19-14-10-11(21-2)8-9-12(14)17-16(18(19)20)13-6-4-5-7-15(13)22-17/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4725 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.82148	SlogP: 4.0885	Reactive groups: 0

Topological Properties
Globularity: 0.0232619	Sterimol/B1: 2.07443	Sterimol/B2: 2.43701	Sterimol/B3: 3.44698
Sterimol/B4: 8.1509	Sterimol/L: 15.8277

Surface and Volume Properties
Accessible surface: 506.499	Positive charged surface: 325.464	Negative charged surface: 175.496	Volume: 279.125
Hydrophobic surface: 439.363	Hydrophilic surface: 67.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.