MMsINC Database Search


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MMsINC code: MMs01481193

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8168 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.43091	SlogP: 2.20407	Reactive groups: 1

Topological Properties
Globularity: 0.0410169	Sterimol/B1: 2.52753	Sterimol/B2: 2.86413	Sterimol/B3: 3.79316
Sterimol/B4: 7.2116	Sterimol/L: 17.1095

Surface and Volume Properties
Accessible surface: 559.497	Positive charged surface: 335.985	Negative charged surface: 214.67	Volume: 280.75
Hydrophobic surface: 431.698	Hydrophilic surface: 127.799

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.