MMsINC Database Search


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MMsINC code: MMs00119426

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-15(20)11-12-18-17(21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1944 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.1127	SlogP: 2.4094	Reactive groups: 0

Topological Properties
Globularity: 0.151161	Sterimol/B1: 2.097	Sterimol/B2: 3.62138	Sterimol/B3: 4.27603
Sterimol/B4: 8.56139	Sterimol/L: 15.3056

Surface and Volume Properties
Accessible surface: 537.378	Positive charged surface: 317.577	Negative charged surface: 219.8	Volume: 278
Hydrophobic surface: 407.986	Hydrophilic surface: 129.392

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

MMs00119427
ASINEX-ZINC00329731