MMsINC Database Search


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MMsINC code: MMs02123648

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1-c1ccc(cc1)C)CC

InChI:

InChI=1/C18H17NO2/c1-3-21-18(20)17-16(13-10-8-12(2)9-11-13)14-6-4-5-7-15(14)19-17/h4-11,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8745 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.43694	SlogP: 4.32002	Reactive groups: 0

Topological Properties
Globularity: 0.0687756	Sterimol/B1: 2.54577	Sterimol/B2: 3.21686	Sterimol/B3: 3.57653
Sterimol/B4: 10.3841	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 542.35	Positive charged surface: 341.237	Negative charged surface: 196.532	Volume: 283
Hydrophobic surface: 467.458	Hydrophilic surface: 74.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.