MMsINC Database Search


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MMsINC code: MMs02406183

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC)cc1

InChI:

InChI=1/C15H11NO3/c1-16-10-6-7-11(17)13-12(10)14(18)8-4-2-3-5-9(8)15(13)19/h2-7,16-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3171 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.31951	SlogP: 2.2093	Reactive groups: 0

Topological Properties
Globularity: 0.0124239	Sterimol/B1: 2.35753	Sterimol/B2: 2.39173	Sterimol/B3: 2.56395
Sterimol/B4: 7.32971	Sterimol/L: 12.8613

Surface and Volume Properties
Accessible surface: 444.506	Positive charged surface: 286.376	Negative charged surface: 158.13	Volume: 229
Hydrophobic surface: 331.955	Hydrophilic surface: 112.551

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.