MMsINC Database Search


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MMsINC code: MMs02331544

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(C(CNCCO)c1ccccc1)C

InChI:

InChI=1/C11H17NO2/c1-14-11(9-12-7-8-13)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4802 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.06548	SlogP: 1.0515	Reactive groups: 0

Topological Properties
Globularity: 0.116476	Sterimol/B1: 2.33377	Sterimol/B2: 3.35101	Sterimol/B3: 4.06374
Sterimol/B4: 6.39903	Sterimol/L: 13.6679

Surface and Volume Properties
Accessible surface: 444.158	Positive charged surface: 344.031	Negative charged surface: 100.127	Volume: 208
Hydrophobic surface: 374.519	Hydrophilic surface: 69.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02331545
NCID-ZINC01702166