MMsINC Database Search


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MMsINC code: MMs01330658

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1C#N

InChI:

InChI=1/C16H13NO3/c1-19-16(18)13-8-6-12(7-9-13)11-20-15-5-3-2-4-14(15)10-17/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5652 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.93582	SlogP: 3.19028	Reactive groups: 0

Topological Properties
Globularity: 0.0535749	Sterimol/B1: 2.99835	Sterimol/B2: 4.08844	Sterimol/B3: 4.39728
Sterimol/B4: 5.01577	Sterimol/L: 17.1577

Surface and Volume Properties
Accessible surface: 524.302	Positive charged surface: 312.593	Negative charged surface: 211.709	Volume: 260.5
Hydrophobic surface: 403.226	Hydrophilic surface: 121.076

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.