MMsINC Database Search


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MMsINC code: MMs00742664

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C=O)c1ccccc1

InChI:

InChI=1/C18H17NO2/c20-14-15-13-19(18-10-5-4-9-17(15)18)11-6-12-21-16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5519 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.62139	SlogP: 4.1893	Reactive groups: 1

Topological Properties
Globularity: 0.0570016	Sterimol/B1: 3.5294	Sterimol/B2: 4.07423	Sterimol/B3: 5.03476
Sterimol/B4: 5.55637	Sterimol/L: 16.7374

Surface and Volume Properties
Accessible surface: 551.484	Positive charged surface: 315.126	Negative charged surface: 229.872	Volume: 283.25
Hydrophobic surface: 468.018	Hydrophilic surface: 83.466

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.