MMsINC Database Search


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MMsINC code: MMs03216996

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

OC=1C=2C(N(c3c(cccc3)C=2O)C)=CC(=O)C=1

InChI:

InChI=1/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.516 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.85564	SlogP: 2.314	Reactive groups: 1

Topological Properties
Globularity: 0.00772488	Sterimol/B1: 1.969	Sterimol/B2: 2.10099	Sterimol/B3: 2.51248
Sterimol/B4: 7.43569	Sterimol/L: 12.4556

Surface and Volume Properties
Accessible surface: 409.576	Positive charged surface: 244.751	Negative charged surface: 160.641	Volume: 217.375
Hydrophobic surface: 286.914	Hydrophilic surface: 122.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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.