MMsINC Database Search


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MMsINC code: MMs03275866

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OCC(NCc1ccccc1)(CO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0618 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.04751	SlogP: 0.7859	Reactive groups: 0

Topological Properties
Globularity: 0.114456	Sterimol/B1: 2.37968	Sterimol/B2: 2.40354	Sterimol/B3: 4.299
Sterimol/B4: 5.77507	Sterimol/L: 13.0539

Surface and Volume Properties
Accessible surface: 421.086	Positive charged surface: 292.242	Negative charged surface: 128.844	Volume: 204.125
Hydrophobic surface: 302.503	Hydrophilic surface: 118.583

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

MMs03275867
PUBCHEM-ZINC05458833