MMsINC Database Search


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MMsINC code: MMs00829797

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O(c1cc(ccc1C(C)C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C17H17NO/c1-12(2)16-9-4-13(3)10-17(16)19-15-7-5-14(11-18)6-8-15/h4-10,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1191 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -5.18335	SlogP: 4.7824	Reactive groups: 0

Topological Properties
Globularity: 0.132055	Sterimol/B1: 2.21901	Sterimol/B2: 3.6282	Sterimol/B3: 3.63385
Sterimol/B4: 7.6996	Sterimol/L: 14.541

Surface and Volume Properties
Accessible surface: 514.551	Positive charged surface: 308.138	Negative charged surface: 206.412	Volume: 267.875
Hydrophobic surface: 394.788	Hydrophilic surface: 119.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.