MMsINC Database Search


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MMsINC code: MMs01481124

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCC=C

InChI:

InChI=1/C17H17NO3/c1-2-10-18-16(19)12-21-17(20)11-14-8-5-7-13-6-3-4-9-15(13)14/h2-9H,1,10-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5033 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.37476	SlogP: 2.22767	Reactive groups: 1

Topological Properties
Globularity: 0.0411995	Sterimol/B1: 2.22678	Sterimol/B2: 4.24441	Sterimol/B3: 4.66011
Sterimol/B4: 5.10711	Sterimol/L: 17.938

Surface and Volume Properties
Accessible surface: 564.299	Positive charged surface: 334.049	Negative charged surface: 221.705	Volume: 280.375
Hydrophobic surface: 418.706	Hydrophilic surface: 145.593

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.