MMsINC Database Search


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MMsINC code: MMs02814680

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C)c1cc(ccc1)\C=C(/CC)\c1ccncc1

InChI:

InChI=1/C16H17NO/c1-3-14(15-7-9-17-10-8-15)11-13-5-4-6-16(12-13)18-2/h4-12H,3H2,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9672 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.89692	SlogP: 4.0408	Reactive groups: 0

Topological Properties
Globularity: 0.11988	Sterimol/B1: 2.53193	Sterimol/B2: 2.76028	Sterimol/B3: 4.43517
Sterimol/B4: 6.82228	Sterimol/L: 13.9958

Surface and Volume Properties
Accessible surface: 473.807	Positive charged surface: 349.287	Negative charged surface: 124.52	Volume: 253.75
Hydrophobic surface: 425.869	Hydrophilic surface: 47.938

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.