MMsINC Database Search


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MMsINC code: MMs00988612

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C16H15NO3/c1-11-3-5-12(6-4-11)10-17-13-7-8-20-15(13)9-14(17)16(18)19-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4692 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.91271	SlogP: 3.64402	Reactive groups: 0

Topological Properties
Globularity: 0.135323	Sterimol/B1: 2.65171	Sterimol/B2: 4.5727	Sterimol/B3: 4.58812
Sterimol/B4: 7.23108	Sterimol/L: 12.4395

Surface and Volume Properties
Accessible surface: 492.323	Positive charged surface: 288.176	Negative charged surface: 204.147	Volume: 263.25
Hydrophobic surface: 427.642	Hydrophilic surface: 64.681

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.