MMsINC Database Search


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MMsINC code: MMs02875575

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccc(cc1)-c1cc(ccc1)CCC(O)=O)CN

InChI:

InChI=1/C17H19NO3/c18-12-21-11-14-4-7-15(8-5-14)16-3-1-2-13(10-16)6-9-17(19)20/h1-5,7-8,10H,6,9,11-12,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0988 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.23711	SlogP: 3.06997	Reactive groups: 0

Topological Properties
Globularity: 0.0242343	Sterimol/B1: 2.5337	Sterimol/B2: 2.99138	Sterimol/B3: 2.99917
Sterimol/B4: 7.2597	Sterimol/L: 18.373

Surface and Volume Properties
Accessible surface: 563.646	Positive charged surface: 346.27	Negative charged surface: 206.305	Volume: 286.875
Hydrophobic surface: 370.501	Hydrophilic surface: 193.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02875576
PUBCHEM-ZINC02136678