MMsINC Database Search


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MMsINC code: MMs02701922

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C(=O)c1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C17H15NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0864 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.71842	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.107413	Sterimol/B1: 2.67835	Sterimol/B2: 3.18007	Sterimol/B3: 4.18088
Sterimol/B4: 8.31947	Sterimol/L: 13.5514

Surface and Volume Properties
Accessible surface: 506.012	Positive charged surface: 306.612	Negative charged surface: 193.424	Volume: 265.25
Hydrophobic surface: 445.597	Hydrophilic surface: 60.415

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.