MMsINC Database Search


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MMsINC code: MMs02451875

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C/c1ccccc1)C

InChI:

InChI=1/C17H15NO3/c1-21-17(20)14-9-5-6-10-15(14)18-16(19)12-11-13-7-3-2-4-8-13/h2-12H,1H3,(H,18,19)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.535 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.24242	SlogP: 3.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0734473	Sterimol/B1: 2.88706	Sterimol/B2: 3.12067	Sterimol/B3: 3.88227
Sterimol/B4: 7.25342	Sterimol/L: 15.6285

Surface and Volume Properties
Accessible surface: 530.329	Positive charged surface: 337.348	Negative charged surface: 192.981	Volume: 271.125
Hydrophobic surface: 482.824	Hydrophilic surface: 47.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.