MMsINC Database Search


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MMsINC code: MMs01725010

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2782 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.3568	SlogP: 2.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0399707	Sterimol/B1: 3.0217	Sterimol/B2: 3.12535	Sterimol/B3: 3.65636
Sterimol/B4: 4.53998	Sterimol/L: 15.127

Surface and Volume Properties
Accessible surface: 468.333	Positive charged surface: 271.535	Negative charged surface: 196.798	Volume: 239.875
Hydrophobic surface: 338.97	Hydrophilic surface: 129.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01725011
FDA-ZINC00011012