MMsINC Database Search


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MMsINC code: MMs00459643

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3695 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.95359	SlogP: 2.74387	Reactive groups: 1

Topological Properties
Globularity: 0.0489667	Sterimol/B1: 2.16442	Sterimol/B2: 3.60351	Sterimol/B3: 3.68115
Sterimol/B4: 7.32438	Sterimol/L: 16.4793

Surface and Volume Properties
Accessible surface: 507.223	Positive charged surface: 317.121	Negative charged surface: 190.102	Volume: 277.875
Hydrophobic surface: 436.467	Hydrophilic surface: 70.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.