MMsINC Database Search


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MMsINC code: MMs03018170

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C17H15NO2/c18-16(17(19)20)10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10,18H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6102 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.86287	SlogP: 2.94737	Reactive groups: 0

Topological Properties
Globularity: 0.0709281	Sterimol/B1: 2.44305	Sterimol/B2: 2.97627	Sterimol/B3: 3.29998
Sterimol/B4: 9.6735	Sterimol/L: 11.9845

Surface and Volume Properties
Accessible surface: 477.086	Positive charged surface: 252.89	Negative charged surface: 204.877	Volume: 258
Hydrophobic surface: 348.42	Hydrophilic surface: 128.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.