MMsINC Database Search


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MMsINC code: MMs03132028

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(c1cc2cc(n(c2cc1)C)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-3-21-18(20)17-12-13-11-15(9-10-16(13)19(17)2)22-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.05 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.21336	SlogP: 4.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0444898	Sterimol/B1: 3.15358	Sterimol/B2: 3.61732	Sterimol/B3: 3.70692
Sterimol/B4: 4.93298	Sterimol/L: 18.3189

Surface and Volume Properties
Accessible surface: 556.505	Positive charged surface: 341.881	Negative charged surface: 210.89	Volume: 290.875
Hydrophobic surface: 487.995	Hydrophilic surface: 68.51

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.