MMsINC Database Search


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MMsINC code: MMs03420500

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C10H13NO3/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9,12H,2,11H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.789 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.42323	SlogP: 1.0506	Reactive groups: 0

Topological Properties
Globularity: 0.132807	Sterimol/B1: 2.32855	Sterimol/B2: 3.2794	Sterimol/B3: 3.65323
Sterimol/B4: 6.36498	Sterimol/L: 12.6437

Surface and Volume Properties
Accessible surface: 415.171	Positive charged surface: 272.303	Negative charged surface: 142.869	Volume: 189.25
Hydrophobic surface: 258.008	Hydrophilic surface: 157.163

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: no related molecules available.