MMsINC Database Search


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MMsINC code: MMs02324564

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1O)C1C2CCN(C1)CC2

InChI:

InChI=1/C14H17NO3/c16-12-4-2-1-3-11(12)14(17)18-13-9-15-7-5-10(13)6-8-15/h1-4,10,13,16H,5-9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7509 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.0801	SlogP: 1.6432	Reactive groups: 0

Topological Properties
Globularity: 0.075687	Sterimol/B1: 2.55455	Sterimol/B2: 3.47908	Sterimol/B3: 3.49032
Sterimol/B4: 5.87708	Sterimol/L: 13.9941

Surface and Volume Properties
Accessible surface: 462.125	Positive charged surface: 331.203	Negative charged surface: 130.922	Volume: 238.625
Hydrophobic surface: 390.426	Hydrophilic surface: 71.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02324565
NCID-ZINC01692959